null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:27:21 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.ins Phases from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi Native data from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.hkl Listing output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.lst Phases output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 24751 Reflections read from file ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi 24751 Reflections read from file ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.hkl 24751 Unique data, highest resolution = 1.840 Angstroms Anisotropic scaling: intensities multiplied by 0.000475h^2 -0.000072k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 34 Reflections with d > 2.040 and 0 in range 2.040 > d > 1.840 added Density sharpening factor set to 0.99 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.300, Contrast = 0.307, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.357, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.444, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.485, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.528, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1556 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 9.966 1.651 0.584 0.397 0.882 0.353 CA 1.168 B: 21 18.302 1.885 0.706 0.544 0.900 0.650 CB 1.355 9 residues pruned to eliminate duplicates C: 9 10.485 1.694 1.238 0.687 0.875 0.500 CB 0.942 D: 9 15.310 1.949 1.192 0.731 0.875 0.750 CA 1.176 E: 10 6.213 1.600 0.726 0.256 0.778 0.333 CB 1.275 10 residues pruned to eliminate duplicates F: 12 15.003 1.905 0.731 0.614 0.909 0.545 CB 1.355 9 residues pruned to eliminate duplicates G: 13 11.011 1.767 0.729 0.511 0.833 0.667 CB 1.235 H: 9 12.542 2.015 0.636 0.654 0.875 0.750 CB 1.332 I: 7 6.468 1.742 0.613 0.643 0.833 0.500 CB 0.987 J: 8 17.743 1.906 1.249 0.701 1.000 0.857 CA 1.302 8 residues pruned to eliminate duplicates K: 10 9.308 1.765 0.651 0.485 0.778 0.556 O 1.390 10 residues pruned to eliminate duplicates L: 18 5.844 1.838 0.636 0.346 0.706 0.471 CB 0.790 9 residues pruned to eliminate duplicates M: 8 6.974 1.650 1.017 0.567 0.857 0.429 CB 0.866 8 residues pruned to eliminate duplicates N: 14 12.269 1.832 0.960 0.520 0.769 0.538 CB 1.208 8 residues pruned to eliminate duplicates O: 11 8.028 1.762 0.390 0.415 0.900 0.600 CA 1.259 11 residues pruned to eliminate duplicates P: 10 10.298 1.687 0.844 0.563 1.000 0.444 CB 1.038 10 residues pruned to eliminate duplicates Q: 12 7.690 1.702 0.665 0.503 0.909 0.455 CB 0.898 R: 21 18.503 1.926 0.787 0.495 0.850 0.650 CB 1.422 21 residues pruned to eliminate duplicates S: 6 6.089 1.763 0.678 0.540 0.600 0.600 N 1.475 T: 12 12.517 1.773 0.945 0.599 0.818 0.727 CB 1.218 12 residues pruned to eliminate duplicates U: 13 7.759 1.746 0.113 0.517 0.833 0.333 CB 1.361 V: 22 14.789 1.899 0.920 0.521 0.810 0.619 CB 1.071 18 residues pruned to eliminate duplicates W: 11 8.467 1.689 0.905 0.525 0.900 0.700 CB 0.902 8 residues pruned to eliminate duplicates X: 7 5.447 1.763 0.483 0.651 0.667 0.667 CB 1.109 7 residues pruned to eliminate duplicates Y: 12 11.187 1.606 0.522 0.569 0.909 0.545 N 1.419 Z: 9 11.090 1.759 0.550 0.571 1.000 0.500 CB 1.343 5 residues pruned to eliminate duplicates Z: 8 8.584 1.703 0.705 0.613 0.857 0.571 CA 1.170 6 residues pruned to eliminate duplicates Z: 7 3.931 1.676 0.065 0.444 0.833 0.333 CB 1.142 7 residues pruned to eliminate duplicates Z: 9 9.962 1.900 0.330 0.572 0.875 0.750 CB 1.486 9 residues pruned to eliminate duplicates Z: 10 7.072 1.653 0.806 0.347 0.778 0.222 CA 1.198 7 residues pruned to eliminate duplicates Z: 16 8.054 1.670 0.783 0.412 0.733 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 14 12.552 1.768 0.868 0.544 0.769 0.538 CA 1.312 13 residues pruned to eliminate duplicates Z: 8 3.157 1.677 0.314 0.409 0.714 0.571 CB 0.834 7 residues pruned to eliminate duplicates Z: 23 11.837 1.666 0.464 0.497 0.864 0.591 CB 1.202 Z: 7 5.553 1.744 0.504 0.382 0.667 0.500 CB 1.470 Z: 27 18.821 1.877 0.772 0.488 0.885 0.538 CB 1.269 22 residues pruned to eliminate duplicates Z: 11 8.056 1.934 0.650 0.542 0.700 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 26 15.836 1.874 0.588 0.478 0.840 0.600 CB 1.296 26 residues pruned to eliminate duplicates Z: 11 10.071 1.730 1.154 0.564 0.800 0.600 CB 1.005 13 residues pruned to eliminate duplicates Z: 15 15.009 2.004 0.850 0.506 0.786 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 24 16.389 1.926 0.666 0.482 0.870 0.522 CB 1.247 24 residues pruned to eliminate duplicates Z: 8 4.986 1.765 0.295 0.571 0.714 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 4.468 1.681 0.571 0.414 0.667 0.333 N 1.134 7 residues pruned to eliminate duplicates Z: 7 5.830 1.858 0.181 0.707 1.000 0.500 CB 0.899 Z: 8 5.009 1.868 0.319 0.239 0.714 0.429 CB 1.456 8 residues pruned to eliminate duplicates Z: 16 9.887 1.580 0.384 0.550 0.867 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 8 4.944 1.675 0.719 0.473 0.714 0.571 CB 0.933 Z: 17 12.644 1.815 0.707 0.574 0.812 0.688 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 10.124 1.944 0.355 0.503 1.000 0.700 CB 1.211 Z: 6 9.839 1.585 0.840 0.787 1.000 1.000 CB 1.172 6 residues pruned to eliminate duplicates Z: 10 5.721 1.699 0.422 0.461 0.778 0.556 CB 1.056 Z: 6 2.984 1.458 0.328 0.554 0.800 0.400 CB 0.817 Z: 15 10.184 1.681 0.638 0.634 0.857 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 8 11.468 1.743 0.894 0.627 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 12 7.231 1.578 0.913 0.313 0.818 0.455 CB 1.085 25 residues pruned to eliminate duplicates Z: 9 10.225 1.647 0.557 0.508 1.000 0.500 CB 1.398 10 residues pruned to eliminate duplicates Z: 14 12.434 1.779 0.952 0.546 0.923 0.615 CB 1.029 22 residues pruned to eliminate duplicates Z: 20 8.965 1.749 0.406 0.357 0.842 0.526 CB 1.159 18 residues pruned to eliminate duplicates Z: 6 4.568 1.686 0.665 0.464 0.600 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 16 11.956 1.641 0.500 0.555 0.867 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 6 4.218 1.631 -0.202 0.625 1.000 0.400 CB 1.288 Z: 8 8.523 1.786 0.682 0.539 0.714 0.571 CB 1.446 8 residues pruned to eliminate duplicates Z: 6 4.470 1.280 0.538 0.690 1.000 0.600 CA 0.854 6 residues pruned to eliminate duplicates Z: 8 6.600 1.692 0.693 0.604 0.714 0.571 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 5.350 1.778 0.624 0.600 0.800 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 19 11.942 1.834 0.702 0.338 0.833 0.500 CB 1.292 20 residues pruned to eliminate duplicates Z: 10 7.487 1.767 0.526 0.571 0.778 0.444 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 6.323 1.646 0.432 0.442 1.000 0.571 CB 1.076 17 residues pruned to eliminate duplicates Z: 11 7.887 1.743 0.529 0.483 0.900 0.600 CB 1.058 Z: 13 10.840 1.687 0.888 0.560 0.750 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 16 6.623 1.606 0.715 0.408 0.733 0.600 CB 0.933 16 residues pruned to eliminate duplicates Z: 10 8.561 1.759 0.656 0.631 0.889 0.667 CB 0.974 Z: 10 12.452 1.709 1.164 0.619 0.889 0.667 CA 1.128 8 residues pruned to eliminate duplicates Z: 10 5.546 1.738 0.268 0.319 0.889 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 19 11.706 1.590 0.954 0.442 0.778 0.444 CB 1.212 22 residues pruned to eliminate duplicates Z: 11 10.509 1.706 0.438 0.641 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 11 5.253 1.528 0.292 0.417 0.700 0.500 N 1.311 11 residues pruned to eliminate duplicates Z: 10 6.562 1.753 0.538 0.393 0.778 0.333 CB 1.168 16 residues pruned to eliminate duplicates Z: 15 11.982 1.618 0.660 0.555 0.929 0.643 CB 1.216 15 residues pruned to eliminate duplicates Z: 9 8.570 1.764 1.214 0.403 0.750 0.625 CA 1.146 6 residues pruned to eliminate duplicates Z: 10 4.807 1.468 0.394 0.497 0.889 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 22 16.787 1.809 0.807 0.526 0.857 0.619 CB 1.274 22 residues pruned to eliminate duplicates Z: 17 14.370 1.695 1.050 0.589 0.938 0.688 CB 1.013 16 residues pruned to eliminate duplicates Z: 17 12.045 1.745 0.605 0.487 0.875 0.688 CB 1.244 17 residues pruned to eliminate duplicates Z: 10 8.135 1.794 0.192 0.637 1.000 0.889 CB 1.115 14 residues pruned to eliminate duplicates Z: 15 10.481 1.620 0.771 0.466 0.929 0.643 CB 1.088 Z: 7 6.186 1.691 0.514 0.561 0.833 0.667 CA 1.116 Z: 6 4.472 1.720 0.094 0.512 1.000 0.200 CB 1.050 Z: 9 6.891 1.648 0.369 0.470 0.875 0.375 CB 1.272 6 residues pruned to eliminate duplicates Z: 9 2.131 1.480 0.128 0.187 0.625 0.500 CB 1.050 Z: 12 6.153 1.602 0.263 0.545 0.818 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 12 11.632 1.832 0.620 0.590 0.909 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 20 17.860 1.926 0.612 0.573 0.895 0.684 CA 1.375 20 residues pruned to eliminate duplicates 7 1.573 1.626 0.401 0.249 0.500 0.500 CB 0.753 ? Z: 9 7.030 1.470 0.445 0.544 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 14 10.127 1.711 0.571 0.535 0.923 0.615 CB 1.093 14 residues pruned to eliminate duplicates Z: 7 3.639 1.507 0.143 0.492 1.000 0.667 CB 0.869 Z: 7 7.182 1.768 0.487 0.511 1.000 0.500 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 7.186 1.526 0.397 0.667 1.000 0.600 CA 1.291 Z: 6 7.875 1.821 0.215 0.570 1.000 0.600 CB 1.488 6 residues pruned to eliminate duplicates Z: 8 3.541 1.372 0.453 0.396 1.000 0.429 CB 0.749 8 residues pruned to eliminate duplicates Z: 7 5.119 1.727 0.744 0.555 1.000 0.833 CB 0.658 Z: 14 8.246 1.580 0.457 0.517 0.846 0.538 CB 1.154 14 residues pruned to eliminate duplicates Z: 13 16.058 1.687 0.622 0.747 1.000 0.833 CB 1.358 16 residues pruned to eliminate duplicates Z: 18 13.931 1.723 0.748 0.601 0.882 0.765 CB 1.156 18 residues pruned to eliminate duplicates Z: 6 7.480 1.540 0.721 0.620 1.000 0.800 CA 1.127 6 residues pruned to eliminate duplicates Z: 11 4.964 1.461 0.448 0.476 0.700 0.600 CA 1.085 7 residues pruned to eliminate duplicates Z: 10 15.056 1.723 1.103 0.739 1.000 0.778 CB 1.118 11 residues pruned to eliminate duplicates Z: 7 3.571 1.534 -0.209 0.616 1.000 0.500 CB 1.077 4 residues pruned to eliminate duplicates Z: 8 8.519 1.483 0.567 0.536 1.000 0.714 CA 1.337 8 residues pruned to eliminate duplicates Z: 6 5.719 1.559 0.602 0.584 1.000 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 7 2.154 1.262 0.587 0.245 0.667 0.500 CA 0.884 Z: 6 2.592 1.410 -0.230 0.665 0.800 0.600 CB 1.146 Z: 9 6.252 1.530 0.591 0.372 1.000 0.375 CB 1.042 Z: 11 5.188 1.467 0.607 0.419 0.800 0.700 N 0.946 Z: 9 11.600 1.736 0.992 0.841 1.000 0.875 CB 0.885 Z: 25 13.540 1.772 0.652 0.504 0.875 0.750 CB 1.074 53 residues pruned to eliminate duplicates Z: 14 8.411 1.688 0.546 0.410 0.923 0.615 CB 1.064 14 residues pruned to eliminate duplicates Z: 11 5.773 1.758 0.144 0.674 0.900 0.700 CB 0.858 11 residues pruned to eliminate duplicates Z: 7 10.268 1.790 0.500 0.720 1.000 0.500 CA 1.279 7 residues pruned to eliminate duplicates Z: 10 9.856 1.690 0.862 0.551 0.889 0.667 CA 1.117 10 residues pruned to eliminate duplicates Z: 12 9.161 1.896 0.440 0.465 0.909 0.545 CB 1.154 12 residues pruned to eliminate duplicates Z: 6 2.932 1.360 0.415 0.441 0.800 0.600 C 0.906 Z: 12 6.087 1.529 0.664 0.579 0.818 0.636 CB 0.817 12 residues pruned to eliminate duplicates Z: 9 8.596 1.749 0.400 0.710 0.875 0.625 CB 1.173 9 residues pruned to eliminate duplicates Z: 6 3.382 1.541 0.227 0.649 0.800 0.800 CB 0.870 Z: 22 9.176 1.582 0.506 0.402 0.905 0.571 CB 1.030 22 residues pruned to eliminate duplicates Z: 7 3.653 1.888 0.105 0.237 0.833 0.333 CB 1.165 8 residues pruned to eliminate duplicates Z: 14 10.022 1.771 0.495 0.496 0.846 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 12 8.980 1.643 0.637 0.466 0.818 0.636 CA 1.274 12 residues pruned to eliminate duplicates Z: 7 3.026 1.430 0.525 0.334 0.833 0.333 CB 0.815 6 1.799 1.338 0.190 0.293 0.600 0.600 CB 1.062 ? Z: 6 5.064 1.699 0.310 0.566 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 29 8.127 1.418 0.481 0.409 0.893 0.571 CB 0.901 27 residues pruned to eliminate duplicates Z: 13 12.399 1.695 1.214 0.641 0.833 0.583 CB 1.003 10 residues pruned to eliminate duplicates Z: 32 13.226 1.651 0.545 0.450 0.903 0.613 CB 1.086 32 residues pruned to eliminate duplicates Z: 7 3.245 1.333 0.437 0.352 0.833 0.833 CB 0.974 3 residues pruned to eliminate duplicates Z: 6 2.772 1.754 0.213 0.224 0.600 0.600 CB 1.342 6 residues pruned to eliminate duplicates Z: 15 10.273 1.809 0.666 0.415 0.857 0.429 CB 1.162 15 residues pruned to eliminate duplicates Z: 8 5.072 1.526 0.471 0.528 0.714 0.571 CA 1.163 8 residues pruned to eliminate duplicates Z: 10 7.938 1.643 1.133 0.404 0.778 0.556 CA 1.075 10 residues pruned to eliminate duplicates Z: 17 9.649 1.614 0.416 0.483 1.000 0.562 CB 1.073 17 residues pruned to eliminate duplicates Z: 8 3.240 1.319 0.130 0.524 1.000 0.714 N 0.802 Z: 9 6.509 1.463 0.552 0.684 1.000 0.625 CA 0.856 9 residues pruned to eliminate duplicates Z: 11 9.044 1.622 0.472 0.781 1.000 0.900 CB 0.935 11 residues pruned to eliminate duplicates Z: 9 10.611 2.016 0.794 0.586 0.875 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 14 8.315 1.764 0.328 0.536 1.000 0.615 CB 0.950 14 residues pruned to eliminate duplicates Z: 14 10.137 1.783 0.475 0.504 0.923 0.692 CB 1.154 14 residues pruned to eliminate duplicates Z: 6 3.915 1.246 1.090 0.395 0.800 0.400 C 0.939 Z: 18 9.593 1.735 0.799 0.440 0.882 0.529 CB 0.899 18 residues pruned to eliminate duplicates Z: 12 4.523 1.291 0.534 0.386 0.818 0.455 CB 0.949 Z: 12 7.377 1.527 0.690 0.356 0.818 0.636 CB 1.231 10 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 16 B: 28 C: 62 D: 71 E: 20 F: 9 G: 16 CC for partial structure against native data = 36.82 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.415, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1342 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 18.374 2.021 1.283 0.385 0.696 0.565 CB 1.348 B: 11 15.942 2.074 1.177 0.617 0.800 0.700 CB 1.250 6 residues pruned to eliminate duplicates C: 11 17.739 2.169 1.132 0.622 0.800 0.700 CB 1.352 11 residues pruned to eliminate duplicates D: 9 11.167 1.988 0.838 0.598 0.750 0.750 CB 1.312 E: 11 8.955 1.958 0.362 0.483 0.800 0.600 CB 1.351 F: 16 16.658 2.066 1.052 0.503 0.733 0.600 CB 1.379 16 residues pruned to eliminate duplicates G: 17 7.785 2.035 0.478 0.163 0.812 0.562 CB 1.202 H: 12 17.912 2.065 1.493 0.473 0.727 0.636 CB 1.483 I: 13 10.297 1.956 0.550 0.502 0.917 0.667 CB 1.068 J: 23 18.636 2.074 0.538 0.496 0.864 0.636 CB 1.448 9 residues pruned to eliminate duplicates K: 11 15.754 2.192 0.849 0.638 0.800 0.600 CB 1.351 L: 8 18.743 2.216 0.989 0.564 1.000 0.571 CB 1.510 3 residues pruned to eliminate duplicates M: 55 35.072 2.109 0.879 0.444 0.852 0.556 CB 1.498 47 residues pruned to eliminate duplicates N: 21 25.221 2.174 0.871 0.551 0.900 0.550 CB 1.465 23 residues pruned to eliminate duplicates O: 23 19.593 1.986 0.750 0.516 0.909 0.727 CB 1.301 23 residues pruned to eliminate duplicates P: 33 21.189 2.113 0.663 0.411 0.781 0.562 CB 1.498 18 residues pruned to eliminate duplicates Q: 8 18.576 2.019 1.384 0.664 0.857 0.714 CB 1.462 7 residues pruned to eliminate duplicates R: 35 31.886 2.163 0.765 0.517 0.912 0.618 CB 1.544 26 residues pruned to eliminate duplicates S: 20 26.062 2.224 0.742 0.537 0.947 0.579 CB 1.570 20 residues pruned to eliminate duplicates T: 21 17.143 2.039 0.717 0.504 0.950 0.650 CB 1.148 21 residues pruned to eliminate duplicates U: 6 7.378 2.065 0.553 0.579 0.600 0.600 CB 1.589 6 residues pruned to eliminate duplicates V: 12 11.411 1.888 1.107 0.453 0.727 0.545 CB 1.249 12 residues pruned to eliminate duplicates W: 40 30.489 2.190 0.752 0.514 0.846 0.564 CB 1.483 40 residues pruned to eliminate duplicates X: 6 25.279 2.341 1.053 0.702 1.000 0.800 CA 1.958 6 residues pruned to eliminate duplicates Y: 12 12.804 1.936 0.589 0.539 0.909 0.545 CB 1.328 13 residues pruned to eliminate duplicates Z: 18 15.461 1.946 0.667 0.454 0.882 0.412 CB 1.373 Z: 26 17.623 2.011 0.636 0.470 0.880 0.520 CB 1.255 Z: 33 15.090 1.856 0.454 0.441 0.875 0.594 CB 1.200 11 residues pruned to eliminate duplicates Z: 22 14.199 2.080 0.483 0.414 0.810 0.619 CB 1.357 Z: 27 24.332 2.058 0.745 0.496 0.962 0.731 CB 1.387 37 residues pruned to eliminate duplicates Z: 26 21.569 2.018 0.839 0.502 0.880 0.520 CB 1.319 26 residues pruned to eliminate duplicates Z: 9 6.841 1.820 0.636 0.348 0.750 0.375 CB 1.278 Z: 11 9.530 2.041 0.427 0.656 0.800 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 38 20.080 2.065 0.436 0.473 0.865 0.595 CB 1.322 31 residues pruned to eliminate duplicates Z: 16 23.384 2.100 1.176 0.546 0.867 0.667 CB 1.458 18 residues pruned to eliminate duplicates Z: 8 9.485 2.005 0.773 0.552 0.857 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 22 20.952 2.071 0.674 0.531 0.952 0.619 CB 1.343 22 residues pruned to eliminate duplicates Z: 18 22.846 2.017 1.016 0.569 0.941 0.647 CB 1.355 9 residues pruned to eliminate duplicates Z: 41 29.816 2.009 0.798 0.555 0.925 0.725 CB 1.337 41 residues pruned to eliminate duplicates Z: 12 13.698 2.013 0.942 0.526 0.818 0.727 CA 1.258 12 residues pruned to eliminate duplicates Z: 8 16.132 2.125 1.077 0.592 0.857 0.714 CB 1.476 8 residues pruned to eliminate duplicates Z: 20 24.032 2.104 0.794 0.566 0.947 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 25 20.328 1.914 0.821 0.463 0.958 0.750 CB 1.290 25 residues pruned to eliminate duplicates Z: 8 5.380 1.601 1.080 0.530 0.857 0.714 CB 0.692 Z: 12 16.651 2.242 0.792 0.483 1.000 0.727 CB 1.271 6 residues pruned to eliminate duplicates Z: 10 12.930 2.092 0.325 0.547 0.889 0.556 CB 1.671 10 residues pruned to eliminate duplicates Z: 25 24.520 2.085 1.190 0.514 0.792 0.625 CB 1.366 22 residues pruned to eliminate duplicates Z: 18 15.457 1.990 0.486 0.495 1.000 0.353 CB 1.274 17 residues pruned to eliminate duplicates Z: 13 12.141 2.050 0.773 0.626 0.833 0.500 CB 1.027 13 residues pruned to eliminate duplicates Z: 23 19.031 1.997 0.587 0.500 0.955 0.591 CB 1.341 23 residues pruned to eliminate duplicates Z: 43 33.772 2.040 0.883 0.558 0.976 0.762 CB 1.314 43 residues pruned to eliminate duplicates Z: 12 19.333 2.279 0.684 0.584 0.909 0.545 CB 1.542 12 residues pruned to eliminate duplicates Z: 23 26.127 2.171 1.018 0.541 0.818 0.682 CB 1.493 24 residues pruned to eliminate duplicates Z: 25 13.307 2.055 0.805 0.268 0.708 0.500 CB 1.347 30 residues pruned to eliminate duplicates Z: 33 22.006 1.971 0.698 0.559 0.906 0.625 CB 1.211 33 residues pruned to eliminate duplicates Z: 38 19.646 2.117 0.409 0.456 0.892 0.622 CB 1.270 38 residues pruned to eliminate duplicates Z: 13 10.693 1.851 0.549 0.524 0.917 0.917 CB 1.147 13 residues pruned to eliminate duplicates Z: 7 3.084 1.638 -0.126 0.622 0.833 0.667 CB 0.941 Z: 8 6.091 1.713 0.593 0.450 0.714 0.571 CB 1.244 6 residues pruned to eliminate duplicates Z: 37 16.543 1.975 0.565 0.405 0.750 0.444 CB 1.315 37 residues pruned to eliminate duplicates Z: 9 5.182 1.707 0.552 0.329 0.750 0.500 CA 1.112 9 residues pruned to eliminate duplicates Z: 6 8.419 1.622 0.658 0.792 1.000 1.000 CB 1.083 6 residues pruned to eliminate duplicates Z: 30 17.979 2.017 0.636 0.459 0.828 0.552 CB 1.274 30 residues pruned to eliminate duplicates Z: 22 14.346 1.980 0.525 0.359 0.857 0.619 CB 1.408 22 residues pruned to eliminate duplicates Z: 9 20.927 2.265 1.077 0.797 0.875 0.875 CA 1.386 Z: 34 28.598 2.151 0.623 0.531 0.909 0.606 CB 1.522 34 residues pruned to eliminate duplicates Z: 20 21.800 2.084 0.843 0.525 0.947 0.579 CB 1.341 20 residues pruned to eliminate duplicates Z: 19 32.060 2.221 1.078 0.629 0.944 0.667 CB 1.535 19 residues pruned to eliminate duplicates Z: 22 23.290 2.053 0.762 0.521 1.000 0.762 CB 1.377 22 residues pruned to eliminate duplicates Z: 29 20.968 2.028 0.747 0.460 0.857 0.643 CB 1.359 29 residues pruned to eliminate duplicates Z: 48 19.817 2.040 0.587 0.406 0.745 0.553 CB 1.324 48 residues pruned to eliminate duplicates Z: 27 20.441 2.006 0.836 0.485 0.885 0.654 CB 1.250 27 residues pruned to eliminate duplicates Z: 22 12.787 1.973 0.533 0.328 0.857 0.286 CB 1.299 27 residues pruned to eliminate duplicates Z: 51 27.456 1.943 0.729 0.501 0.940 0.780 CB 1.229 49 residues pruned to eliminate duplicates Z: 30 17.698 1.854 0.593 0.511 0.931 0.793 CB 1.182 30 residues pruned to eliminate duplicates Z: 44 26.192 2.016 0.807 0.433 0.860 0.558 CB 1.366 44 residues pruned to eliminate duplicates Z: 12 10.888 2.096 0.621 0.443 0.818 0.636 CB 1.252 12 residues pruned to eliminate duplicates Z: 9 18.002 1.965 1.031 0.726 0.875 0.750 CB 1.486 9 residues pruned to eliminate duplicates Z: 17 12.929 1.792 0.775 0.365 0.875 0.438 CB 1.343 17 residues pruned to eliminate duplicates Z: 12 19.559 2.156 1.178 0.524 0.818 0.636 CB 1.500 Z: 29 26.502 2.102 0.852 0.533 0.857 0.643 CB 1.453 29 residues pruned to eliminate duplicates Z: 9 6.673 1.753 0.436 0.504 0.750 0.625 CA 1.245 9 residues pruned to eliminate duplicates Z: 13 14.522 1.942 1.241 0.461 0.750 0.583 CB 1.337 13 residues pruned to eliminate duplicates Z: 12 11.380 2.072 0.451 0.523 0.727 0.364 CA 1.534 12 residues pruned to eliminate duplicates Z: 9 2.834 1.663 0.071 0.410 0.750 0.375 CB 0.824 Z: 38 21.577 2.101 0.392 0.491 0.865 0.514 CB 1.415 38 residues pruned to eliminate duplicates Z: 17 14.428 1.902 0.672 0.481 0.812 0.562 CB 1.423 17 residues pruned to eliminate duplicates Z: 7 2.795 1.962 -0.505 0.745 0.833 0.500 CB 1.132 Z: 35 20.570 2.069 0.475 0.467 0.853 0.588 CB 1.401 35 residues pruned to eliminate duplicates Z: 23 22.380 2.000 0.544 0.602 1.000 0.818 CB 1.403 23 residues pruned to eliminate duplicates Z: 41 32.606 2.075 0.793 0.559 0.975 0.700 CB 1.341 41 residues pruned to eliminate duplicates Z: 13 7.958 1.501 0.676 0.532 0.750 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 7 7.578 1.894 0.412 0.509 0.833 0.500 CB 1.376 Z: 43 31.506 2.010 0.788 0.543 0.952 0.667 CB 1.362 43 residues pruned to eliminate duplicates Z: 28 13.659 1.975 0.423 0.452 0.815 0.556 CB 1.206 28 residues pruned to eliminate duplicates Z: 7 16.482 2.204 0.538 0.831 1.000 0.833 CB 1.492 18 residues pruned to eliminate duplicates Z: 35 13.314 1.869 0.723 0.366 0.765 0.441 CB 1.070 150 residues pruned to eliminate duplicates Z: 7 2.154 1.505 0.203 0.374 0.667 0.667 CB 0.834 Z: 36 18.488 1.928 0.563 0.437 0.886 0.600 CB 1.250 36 residues pruned to eliminate duplicates Z: 24 19.275 1.984 0.604 0.479 0.957 0.652 CB 1.349 24 residues pruned to eliminate duplicates Z: 30 16.358 1.880 0.687 0.479 0.759 0.586 CB 1.290 Z: 10 7.122 1.693 0.219 0.592 0.889 0.556 CB 1.185 Z: 28 26.212 2.096 0.930 0.587 0.889 0.704 CB 1.291 28 residues pruned to eliminate duplicates Z: 23 24.697 2.143 0.979 0.609 0.818 0.682 CB 1.369 23 residues pruned to eliminate duplicates Z: 7 13.236 1.963 0.649 0.668 1.000 0.833 N 1.429 Z: 36 25.620 2.143 0.686 0.446 0.914 0.629 CB 1.385 36 residues pruned to eliminate duplicates Z: 19 17.223 2.079 0.653 0.511 0.889 0.611 CB 1.314 19 residues pruned to eliminate duplicates Z: 46 27.273 1.973 0.725 0.517 0.911 0.622 CB 1.288 46 residues pruned to eliminate duplicates Z: 10 18.299 2.071 0.964 0.755 0.889 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 5.103 1.630 0.244 0.581 0.875 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 7 7.870 1.665 1.027 0.601 0.833 0.667 CB 1.038 Z: 19 24.686 2.053 0.859 0.612 0.944 0.667 CB 1.453 19 residues pruned to eliminate duplicates Z: 15 26.780 2.163 1.415 0.531 0.857 0.714 CA 1.550 15 residues pruned to eliminate duplicates Z: 8 3.943 1.520 0.505 0.547 0.714 0.143 CA 0.871 8 residues pruned to eliminate duplicates Z: 40 34.996 2.056 0.863 0.544 0.949 0.692 CB 1.477 40 residues pruned to eliminate duplicates Z: 21 10.910 1.937 0.678 0.278 0.700 0.200 CB 1.378 21 residues pruned to eliminate duplicates Z: 50 16.234 1.871 0.413 0.393 0.755 0.510 CB 1.301 7 residues pruned to eliminate duplicates Z: 21 10.740 2.052 0.649 0.343 0.750 0.450 CB 1.123 21 residues pruned to eliminate duplicates Z: 13 10.809 1.587 0.769 0.567 0.917 0.667 CB 1.136 11 residues pruned to eliminate duplicates Z: 13 21.206 2.134 0.699 0.582 1.000 0.583 CB 1.560 14 residues pruned to eliminate duplicates Z: 57 28.503 2.033 0.628 0.497 0.893 0.554 CB 1.293 57 residues pruned to eliminate duplicates Z: 12 6.923 1.746 0.297 0.368 0.818 0.545 CB 1.298 5 residues pruned to eliminate duplicates Z: 24 16.737 1.964 0.656 0.438 0.826 0.565 CB 1.384 24 residues pruned to eliminate duplicates Z: 22 13.599 2.020 0.474 0.378 0.857 0.524 CB 1.325 21 residues pruned to eliminate duplicates Z: 23 19.355 2.136 0.672 0.492 0.864 0.636 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 3.378 1.526 0.295 0.442 0.800 0.400 CB 1.014 Z: 20 19.960 2.035 0.808 0.569 0.895 0.579 CB 1.301 27 residues pruned to eliminate duplicates Z: 15 23.520 2.159 0.861 0.519 0.929 0.643 CA 1.653 15 residues pruned to eliminate duplicates Z: 9 17.579 2.155 1.025 0.770 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 5.461 1.613 0.099 0.495 0.875 0.500 CB 1.251 Z: 58 27.671 1.957 0.876 0.511 0.825 0.579 CB 1.197 65 residues pruned to eliminate duplicates Z: 7 7.690 1.970 0.368 0.549 0.833 0.667 CA 1.334 Z: 11 14.270 2.062 0.779 0.619 0.900 0.800 CB 1.222 11 residues pruned to eliminate duplicates Z: 45 20.526 2.039 0.555 0.435 0.886 0.500 CB 1.177 45 residues pruned to eliminate duplicates Z: 13 12.071 1.857 0.477 0.638 1.000 0.750 CB 1.117 Z: 20 6.114 1.755 0.551 0.274 0.684 0.211 CB 0.973 20 residues pruned to eliminate duplicates Z: 23 19.135 1.745 0.732 0.576 0.909 0.591 CB 1.380 24 residues pruned to eliminate duplicates Z: 10 10.072 1.833 0.603 0.468 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 21 12.132 2.061 0.395 0.353 0.850 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 14 8.339 1.716 0.409 0.499 0.846 0.462 CB 1.131 14 residues pruned to eliminate duplicates Z: 7 8.455 1.872 0.727 0.852 1.000 0.667 CB 0.790 Z: 6 6.184 1.611 0.611 0.661 0.800 0.800 N 1.147 Z: 9 4.667 1.634 0.179 0.561 0.750 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 11 10.543 1.936 0.506 0.585 1.000 0.500 CB 1.054 18 residues pruned to eliminate duplicates Z: 38 30.636 2.013 0.725 0.591 0.919 0.730 CB 1.447 38 residues pruned to eliminate duplicates Z: 11 9.295 1.840 0.684 0.377 0.900 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 7 5.637 1.871 0.451 0.510 0.667 0.667 CA 1.259 Z: 29 17.496 2.091 0.435 0.462 0.857 0.500 CB 1.337 30 residues pruned to eliminate duplicates Z: 16 17.541 1.996 1.267 0.498 0.867 0.400 CB 1.157 16 residues pruned to eliminate duplicates Z: 7 4.708 1.598 0.211 0.542 0.833 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 10.344 1.837 0.669 0.441 1.000 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 7 4.528 1.633 0.550 0.524 0.833 0.833 CB 0.856 Z: 22 19.443 2.078 0.573 0.537 0.857 0.524 CA 1.460 22 residues pruned to eliminate duplicates Z: 26 11.329 1.770 0.334 0.413 0.880 0.720 CB 1.194 27 residues pruned to eliminate duplicates Z: 34 18.903 1.862 0.529 0.486 0.909 0.606 CB 1.289 34 residues pruned to eliminate duplicates Z: 24 14.634 1.960 0.603 0.357 0.826 0.435 CB 1.373 24 residues pruned to eliminate duplicates Z: 31 20.413 1.880 0.681 0.475 0.933 0.667 CB 1.297 31 residues pruned to eliminate duplicates Z: 10 7.042 1.555 0.616 0.375 1.000 0.444 CA 1.067 10 residues pruned to eliminate duplicates Z: 15 9.454 1.656 0.343 0.536 0.857 0.714 CB 1.279 15 residues pruned to eliminate duplicates Z: 6 5.085 1.869 -0.088 0.567 1.000 0.400 CB 1.250 7 residues pruned to eliminate duplicates Z: 35 27.541 2.159 0.657 0.509 0.882 0.647 CB 1.483 35 residues pruned to eliminate duplicates Z: 6 7.132 1.600 0.829 0.467 1.000 0.800 CB 1.127 Z: 22 19.229 2.001 0.594 0.543 1.000 0.667 CB 1.261 29 residues pruned to eliminate duplicates Z: 11 12.568 1.956 0.296 0.696 0.900 0.800 CB 1.457 11 residues pruned to eliminate duplicates Z: 15 17.020 1.959 0.844 0.689 0.857 0.714 CB 1.236 15 residues pruned to eliminate duplicates Z: 14 8.721 1.797 0.131 0.501 1.000 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 11 10.850 1.847 0.717 0.579 0.900 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 31 14.193 1.788 0.604 0.391 0.867 0.600 CB 1.170 31 residues pruned to eliminate duplicates Z: 9 19.614 2.033 1.112 0.653 0.875 0.750 CB 1.601 9 residues pruned to eliminate duplicates Z: 17 16.464 1.872 0.549 0.551 0.938 0.625 CB 1.441 17 residues pruned to eliminate duplicates Z: 8 7.488 1.707 0.317 0.652 1.000 0.714 N 1.093 Z: 18 10.038 2.074 0.513 0.337 0.765 0.353 CB 1.212 18 residues pruned to eliminate duplicates Z: 12 10.011 2.030 0.271 0.729 0.909 0.818 CB 1.047 12 residues pruned to eliminate duplicates Z: 6 9.153 1.909 0.775 0.548 0.800 0.600 CA 1.440 6 residues pruned to eliminate duplicates Z: 7 7.315 1.946 0.187 0.547 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 7 6.167 1.469 1.198 0.390 0.833 0.667 CB 1.051 Z: 10 4.730 1.805 -0.156 0.587 0.889 0.556 CB 1.071 8 residues pruned to eliminate duplicates Z: 10 4.593 1.513 0.233 0.466 0.778 0.444 CB 1.093 10 residues pruned to eliminate duplicates Z: 6 3.163 1.937 -0.173 0.576 0.600 0.600 CB 1.368 Z: 7 16.966 2.177 0.814 0.716 1.000 0.833 CB 1.442 15 residues pruned to eliminate duplicates Z: 12 8.183 1.490 0.717 0.456 0.909 0.364 CB 1.110 12 residues pruned to eliminate duplicates Z: 6 4.521 1.842 0.092 0.555 1.000 0.400 CB 0.953 Z: 8 3.724 1.684 0.297 0.414 0.714 0.429 CB 0.986 Z: 7 9.824 2.091 0.421 0.681 0.833 0.667 CB 1.371 7 residues pruned to eliminate duplicates Z: 9 7.475 1.865 0.092 0.556 0.875 0.500 N 1.404 9 residues pruned to eliminate duplicates Z: 6 2.224 1.823 -0.119 0.263 0.600 0.600 CB 1.354 Z: 13 3.892 1.429 0.121 0.289 0.917 0.583 N 0.969 7 residues pruned to eliminate duplicates Z: 9 7.124 1.623 0.895 0.565 0.875 0.625 N 0.879 Z: 19 20.421 2.004 0.773 0.528 0.889 0.722 CB 1.481 19 residues pruned to eliminate duplicates Z: 19 31.765 2.208 1.035 0.606 1.000 0.778 CB 1.507 19 residues pruned to eliminate duplicates Z: 24 22.008 1.900 0.720 0.578 1.000 0.783 CB 1.302 24 residues pruned to eliminate duplicates 6 1.382 1.377 0.195 0.262 0.600 0.600 C 0.822 ? Z: 6 10.339 1.920 0.531 0.786 1.000 1.000 CB 1.223 Z: 15 10.000 1.848 0.404 0.519 0.929 0.857 CB 1.088 15 residues pruned to eliminate duplicates Z: 32 19.292 2.034 0.647 0.462 0.903 0.613 CB 1.190 32 residues pruned to eliminate duplicates Z: 7 3.313 1.708 0.032 0.636 0.833 0.833 CB 0.811 Z: 6 9.698 1.653 0.838 0.791 1.000 1.000 N 1.105 6 residues pruned to eliminate duplicates Z: 6 3.188 1.383 0.315 0.588 0.600 0.200 CB 1.201 6 residues pruned to eliminate duplicates Z: 11 14.627 1.924 0.809 0.555 0.800 0.600 N 1.574 Z: 10 4.411 1.622 0.378 0.385 0.667 0.333 CB 1.116 Z: 12 15.845 2.255 0.729 0.462 0.909 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 4.956 1.670 0.117 0.477 0.875 0.500 CB 1.099 8 residues pruned to eliminate duplicates Z: 7 3.577 1.696 0.741 0.249 0.667 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 23 22.701 2.007 0.736 0.548 1.000 0.818 CB 1.325 23 residues pruned to eliminate duplicates Z: 14 7.183 1.571 0.418 0.293 0.846 0.538 N 1.332 22 residues pruned to eliminate duplicates Z: 14 9.993 1.684 0.353 0.404 0.923 0.615 CB 1.457 21 residues pruned to eliminate duplicates Z: 22 12.062 2.061 0.531 0.313 0.857 0.381 CB 1.197 22 residues pruned to eliminate duplicates Z: 8 6.212 1.712 0.374 0.644 0.857 0.571 N 1.018 8 residues pruned to eliminate duplicates Z: 53 30.195 2.083 0.795 0.480 0.846 0.596 CB 1.350 53 residues pruned to eliminate duplicates Z: 10 3.665 1.825 0.113 0.333 0.667 0.444 CB 1.083 4 residues pruned to eliminate duplicates Z: 15 4.477 1.563 -0.163 0.399 0.929 0.429 CB 1.096 19 residues pruned to eliminate duplicates Z: 8 4.658 1.707 0.377 0.355 0.857 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 2.160 1.378 -0.210 0.532 1.000 0.600 N 0.860 Using tripeptides from previous cycle as seeds Z: 11 15.366 2.144 0.803 0.525 0.900 0.400 CB 1.363 17 residues pruned to eliminate duplicates Z: 21 19.151 2.070 0.925 0.523 0.850 0.600 CB 1.236 21 residues pruned to eliminate duplicates Z: 26 21.071 2.000 0.978 0.486 0.880 0.600 CB 1.227 26 residues pruned to eliminate duplicates Z: 17 15.570 2.004 0.730 0.406 0.875 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 11 20.687 2.042 1.008 0.726 0.900 0.600 CB 1.446 11 residues pruned to eliminate duplicates Z: 10 5.122 1.681 0.603 0.264 0.667 0.333 CB 1.245 10 residues pruned to eliminate duplicates Z: 14 10.046 1.819 0.557 0.392 0.769 0.538 CB 1.434 14 residues pruned to eliminate duplicates Z: 17 16.735 1.964 0.768 0.509 0.875 0.625 CA 1.365 17 residues pruned to eliminate duplicates Z: 17 15.412 2.025 0.697 0.469 0.875 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 8 7.010 1.822 0.551 0.261 0.857 0.429 CA 1.438 8 residues pruned to eliminate duplicates Z: 9 7.824 1.838 0.574 0.360 0.875 0.375 CA 1.271 9 residues pruned to eliminate duplicates Z: 17 14.252 1.976 0.575 0.513 0.875 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 10 16.893 1.838 0.835 0.703 1.000 0.556 CA 1.387 10 residues pruned to eliminate duplicates Z: 12 14.662 1.890 0.932 0.485 0.818 0.455 CB 1.503 12 residues pruned to eliminate duplicates Z: 19 25.004 2.148 0.805 0.632 0.944 0.722 CB 1.422 19 residues pruned to eliminate duplicates Z: 9 28.841 2.109 1.202 0.870 1.000 1.000 CB 1.602 9 residues pruned to eliminate duplicates Z: 21 23.863 2.109 0.758 0.551 0.950 0.700 CB 1.442 21 residues pruned to eliminate duplicates Z: 9 18.340 2.163 1.015 0.733 0.875 0.750 CA 1.379 9 residues pruned to eliminate duplicates Z: 42 28.415 1.993 0.757 0.537 0.976 0.707 CB 1.253 42 residues pruned to eliminate duplicates Z: 10 18.502 2.058 0.963 0.666 0.889 0.778 CB 1.473 10 residues pruned to eliminate duplicates Z: 23 23.375 2.131 0.629 0.536 0.955 0.591 CB 1.452 23 residues pruned to eliminate duplicates Z: 18 22.521 2.002 0.789 0.603 0.941 0.647 CB 1.470 18 residues pruned to eliminate duplicates Z: 18 18.793 2.121 0.676 0.516 0.882 0.647 CB 1.431 18 residues pruned to eliminate duplicates Z: 18 19.959 2.080 0.742 0.510 0.941 0.647 CB 1.406 18 residues pruned to eliminate duplicates Z: 20 22.853 2.091 0.841 0.513 0.895 0.526 CB 1.503 20 residues pruned to eliminate duplicates Z: 21 24.993 2.088 0.853 0.555 0.950 0.700 CB 1.441 21 residues pruned to eliminate duplicates Z: 18 23.586 2.102 0.787 0.573 0.941 0.706 CB 1.507 18 residues pruned to eliminate duplicates Z: 9 8.493 1.912 0.499 0.382 0.875 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 19 23.627 2.165 0.898 0.585 0.889 0.611 CB 1.405 19 residues pruned to eliminate duplicates Z: 24 27.581 2.076 1.016 0.677 0.870 0.696 CB 1.342 24 residues pruned to eliminate duplicates Z: 8 10.613 2.103 0.559 0.627 0.857 0.857 CB 1.267 15 residues pruned to eliminate duplicates Z: 21 19.534 1.959 0.818 0.555 0.850 0.600 CB 1.368 21 residues pruned to eliminate duplicates Z: 23 29.582 2.127 0.905 0.696 0.955 0.818 CB 1.363 23 residues pruned to eliminate duplicates Z: 6 11.356 1.933 0.726 0.653 1.000 0.800 CA 1.320 Z: 6 6.599 1.739 0.902 0.274 0.800 0.400 C 1.441 6 residues pruned to eliminate duplicates Z: 29 23.765 2.085 0.896 0.584 0.821 0.679 CB 1.276 29 residues pruned to eliminate duplicates Z: 24 26.064 2.137 1.025 0.552 0.826 0.652 CB 1.446 24 residues pruned to eliminate duplicates Z: 13 18.736 2.135 1.144 0.455 0.833 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 18 15.022 2.042 0.796 0.531 0.765 0.588 CB 1.260 18 residues pruned to eliminate duplicates Z: 26 23.147 2.030 0.975 0.518 0.800 0.560 CB 1.417 26 residues pruned to eliminate duplicates Z: 29 22.188 2.086 0.709 0.563 0.893 0.643 CB 1.240 29 residues pruned to eliminate duplicates Z: 27 24.032 1.997 1.034 0.535 0.808 0.577 CB 1.388 27 residues pruned to eliminate duplicates Z: 28 30.717 2.159 1.145 0.595 0.852 0.667 CB 1.368 28 residues pruned to eliminate duplicates Z: 30 18.146 1.834 0.745 0.455 0.828 0.517 CB 1.332 30 residues pruned to eliminate duplicates Z: 13 13.277 2.092 0.819 0.496 0.833 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 16.490 2.086 0.791 0.611 0.846 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 22 15.724 1.933 0.890 0.506 0.762 0.476 CB 1.226 22 residues pruned to eliminate duplicates Z: 12 16.971 2.130 0.870 0.627 0.818 0.455 CB 1.394 12 residues pruned to eliminate duplicates Z: 28 21.470 2.016 0.872 0.527 0.815 0.519 CB 1.309 28 residues pruned to eliminate duplicates Z: 25 22.870 2.067 1.088 0.510 0.792 0.625 CB 1.353 25 residues pruned to eliminate duplicates Z: 14 14.271 2.018 0.685 0.594 0.846 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 25 25.506 2.111 1.039 0.561 0.833 0.750 CB 1.368 25 residues pruned to eliminate duplicates Z: 25 22.977 2.102 1.103 0.558 0.750 0.625 CB 1.337 25 residues pruned to eliminate duplicates Z: 20 17.427 1.990 0.947 0.516 0.789 0.579 CB 1.287 20 residues pruned to eliminate duplicates Z: 10 9.254 1.811 0.401 0.528 0.889 0.778 CA 1.330 10 residues pruned to eliminate duplicates Z: 21 14.011 2.016 0.482 0.348 0.900 0.550 CB 1.374 21 residues pruned to eliminate duplicates Z: 40 21.303 2.031 0.369 0.480 0.872 0.590 CB 1.436 40 residues pruned to eliminate duplicates Z: 21 14.662 2.100 0.534 0.377 0.850 0.550 CB 1.366 21 residues pruned to eliminate duplicates Z: 7 3.783 1.485 0.699 0.391 0.833 0.333 CA 0.824 7 residues pruned to eliminate duplicates Z: 37 22.477 2.056 0.562 0.446 0.889 0.556 CB 1.386 37 residues pruned to eliminate duplicates Z: 6 9.265 1.717 1.163 0.471 1.000 0.600 CA 1.149 6 residues pruned to eliminate duplicates Z: 20 14.953 2.126 0.625 0.361 0.842 0.632 CB 1.370 20 residues pruned to eliminate duplicates Z: 23 14.279 2.014 0.614 0.351 0.818 0.545 CB 1.345 23 residues pruned to eliminate duplicates Z: 22 12.718 2.011 0.642 0.328 0.762 0.524 CB 1.333 22 residues pruned to eliminate duplicates Z: 30 17.689 2.019 0.451 0.426 0.897 0.552 CB 1.350 30 residues pruned to eliminate duplicates Z: 12 4.092 1.958 0.467 0.165 0.636 0.364 CB 1.014 12 residues pruned to eliminate duplicates Z: 29 21.044 2.110 0.502 0.431 0.929 0.500 CB 1.451 29 residues pruned to eliminate duplicates Z: 7 4.973 1.810 0.185 0.578 0.833 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 32 11.915 1.901 0.343 0.335 0.742 0.516 CB 1.353 32 residues pruned to eliminate duplicates Z: 28 14.894 2.017 0.402 0.374 0.852 0.556 CB 1.361 28 residues pruned to eliminate duplicates Z: 29 19.545 2.088 0.564 0.462 0.857 0.607 CB 1.372 29 residues pruned to eliminate duplicates Z: 9 3.322 1.896 0.331 0.224 0.625 0.375 CB 1.028 9 residues pruned to eliminate duplicates Z: 20 12.074 2.064 0.534 0.289 0.842 0.421 CB 1.316 20 residues pruned to eliminate duplicates Z: 37 19.429 2.013 0.541 0.461 0.806 0.528 CB 1.348 37 residues pruned to eliminate duplicates Z: 36 21.436 2.060 0.545 0.463 0.886 0.514 CB 1.334 36 residues pruned to eliminate duplicates Z: 36 19.321 2.032 0.482 0.444 0.857 0.629 CB 1.341 36 residues pruned to eliminate duplicates Z: 37 20.856 2.020 0.597 0.465 0.861 0.528 CB 1.297 37 residues pruned to eliminate duplicates Z: 37 14.058 1.890 0.401 0.373 0.806 0.500 CB 1.258 37 residues pruned to eliminate duplicates Z: 38 20.558 1.904 0.605 0.440 0.919 0.622 CB 1.280 38 residues pruned to eliminate duplicates Z: 9 7.543 1.834 0.327 0.581 0.750 0.500 N 1.353 9 residues pruned to eliminate duplicates Z: 37 18.015 1.973 0.494 0.475 0.806 0.583 CB 1.296 37 residues pruned to eliminate duplicates Z: 20 12.035 1.908 0.222 0.655 0.842 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 18 14.321 1.861 0.608 0.564 0.882 0.471 CB 1.236 18 residues pruned to eliminate duplicates Z: 18 13.687 1.836 0.659 0.537 0.941 0.706 CB 1.117 18 residues pruned to eliminate duplicates Z: 8 10.470 1.897 0.567 0.585 0.857 0.571 CB 1.431 8 residues pruned to eliminate duplicates Z: 38 17.138 1.869 0.579 0.409 0.784 0.514 CB 1.340 38 residues pruned to eliminate duplicates Z: 11 8.177 1.723 0.664 0.400 0.700 0.500 N 1.430 11 residues pruned to eliminate duplicates Z: 10 15.452 2.118 0.493 0.664 0.889 0.667 CB 1.575 10 residues pruned to eliminate duplicates Z: 23 9.218 1.710 0.412 0.414 0.773 0.636 CB 1.152 23 residues pruned to eliminate duplicates Z: 11 17.240 1.974 0.701 0.654 0.900 0.700 CB 1.563 11 residues pruned to eliminate duplicates Z: 9 9.306 2.106 0.736 0.440 0.625 0.500 CB 1.531 9 residues pruned to eliminate duplicates Z: 42 30.206 2.053 0.831 0.515 0.927 0.732 CB 1.334 42 residues pruned to eliminate duplicates Z: 22 21.871 2.059 0.620 0.513 1.000 0.810 CB 1.412 22 residues pruned to eliminate duplicates Z: 23 21.331 1.996 0.687 0.528 0.955 0.727 CB 1.376 23 residues pruned to eliminate duplicates Z: 25 17.324 1.947 0.733 0.463 0.917 0.667 CB 1.188 25 residues pruned to eliminate duplicates Z: 23 21.037 2.014 0.730 0.502 0.955 0.682 CB 1.345 23 residues pruned to eliminate duplicates Z: 23 20.105 1.999 0.650 0.459 1.000 0.773 CB 1.356 23 residues pruned to eliminate duplicates Z: 27 19.651 1.937 0.749 0.445 0.885 0.654 CB 1.361 27 residues pruned to eliminate duplicates Z: 24 19.915 2.017 0.682 0.450 0.957 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 22 24.205 2.049 0.766 0.542 1.000 0.714 CB 1.401 22 residues pruned to eliminate duplicates Z: 23 22.528 2.024 0.721 0.574 1.000 0.727 CB 1.284 23 residues pruned to eliminate duplicates Z: 42 27.503 1.967 0.799 0.497 0.951 0.683 CB 1.280 42 residues pruned to eliminate duplicates Z: 23 12.661 1.895 0.375 0.470 0.909 0.591 CB 1.174 23 residues pruned to eliminate duplicates Z: 23 19.298 2.029 0.657 0.496 0.955 0.727 CB 1.287 23 residues pruned to eliminate duplicates Z: 23 21.904 2.015 0.778 0.517 0.955 0.682 CB 1.342 23 residues pruned to eliminate duplicates Z: 9 7.958 1.935 0.753 0.424 1.000 0.875 CB 0.898 Z: 6 3.698 1.534 0.731 0.452 1.000 0.600 CA 0.654 6 residues pruned to eliminate duplicates Z: 23 19.051 1.958 0.701 0.497 0.955 0.591 CB 1.281 32 residues pruned to eliminate duplicates Z: 23 21.885 2.009 0.702 0.553 1.000 0.773 CB 1.296 23 residues pruned to eliminate duplicates Z: 23 22.436 1.944 0.689 0.572 0.955 0.727 CB 1.423 23 residues pruned to eliminate duplicates Z: 34 19.758 1.847 0.563 0.486 0.939 0.606 CB 1.287 42 residues pruned to eliminate duplicates Z: 24 19.358 1.893 0.609 0.508 0.957 0.696 CB 1.374 24 residues pruned to eliminate duplicates Z: 37 19.039 1.807 0.644 0.516 0.889 0.583 CB 1.183 37 residues pruned to eliminate duplicates Z: 6 6.612 1.726 0.749 0.435 0.800 0.200 CB 1.310 Z: 6 2.857 1.288 0.218 0.338 1.000 0.200 C 0.972 6 residues pruned to eliminate duplicates Z: 8 5.873 1.863 0.365 0.509 0.714 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 4.732 1.690 0.704 0.315 0.800 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 25 18.525 2.043 0.625 0.527 0.750 0.500 CB 1.479 32 residues pruned to eliminate duplicates Z: 15 18.784 2.183 0.728 0.530 0.786 0.571 CA 1.645 15 residues pruned to eliminate duplicates Z: 25 21.268 2.137 0.636 0.446 0.833 0.500 CA 1.575 25 residues pruned to eliminate duplicates Z: 29 21.016 2.079 0.595 0.478 0.857 0.429 CB 1.429 29 residues pruned to eliminate duplicates Z: 18 25.336 2.192 0.693 0.608 0.941 0.647 CB 1.587 18 residues pruned to eliminate duplicates Z: 23 23.253 2.143 0.782 0.502 0.864 0.545 CB 1.500 23 residues pruned to eliminate duplicates Z: 21 19.344 2.145 0.868 0.474 0.750 0.500 CB 1.477 21 residues pruned to eliminate duplicates Z: 23 19.895 2.080 0.776 0.512 0.818 0.591 CB 1.387 23 residues pruned to eliminate duplicates Z: 26 18.106 2.055 0.803 0.463 0.760 0.600 CB 1.336 26 residues pruned to eliminate duplicates Z: 25 24.948 2.066 0.721 0.564 0.917 0.750 CB 1.468 25 residues pruned to eliminate duplicates Z: 20 24.014 2.182 0.913 0.519 0.789 0.579 CB 1.640 20 residues pruned to eliminate duplicates Z: 15 16.020 2.165 0.491 0.577 0.857 0.571 CB 1.437 15 residues pruned to eliminate duplicates Z: 22 22.510 2.140 0.768 0.534 0.857 0.571 CB 1.465 22 residues pruned to eliminate duplicates Z: 26 15.192 2.078 0.552 0.399 0.720 0.480 CB 1.456 26 residues pruned to eliminate duplicates Z: 41 29.423 2.200 0.713 0.441 0.850 0.525 CB 1.545 41 residues pruned to eliminate duplicates Z: 56 37.930 2.158 0.885 0.472 0.873 0.545 CB 1.481 65 residues pruned to eliminate duplicates Z: 10 7.011 2.012 0.241 0.412 0.889 0.333 CA 1.155 10 residues pruned to eliminate duplicates Z: 25 21.350 2.212 0.564 0.469 0.833 0.625 CB 1.560 25 residues pruned to eliminate duplicates Z: 25 20.325 2.200 0.565 0.459 0.833 0.458 CB 1.507 25 residues pruned to eliminate duplicates Z: 34 18.906 1.998 0.556 0.445 0.788 0.515 CB 1.422 34 residues pruned to eliminate duplicates Z: 33 25.815 2.101 0.757 0.465 0.812 0.438 CB 1.576 33 residues pruned to eliminate duplicates Z: 69 39.305 2.104 0.711 0.514 0.882 0.485 CB 1.479 69 residues pruned to eliminate duplicates Z: 40 27.012 2.126 0.874 0.447 0.821 0.487 CB 1.397 40 residues pruned to eliminate duplicates Z: 42 35.226 2.156 0.949 0.490 0.927 0.561 CB 1.427 52 residues pruned to eliminate duplicates Z: 6 2.953 1.604 0.883 0.248 0.600 0.200 C 0.975 Z: 7 9.197 1.815 1.137 0.379 0.833 0.500 CA 1.321 Z: 6 8.917 1.909 1.155 0.294 0.800 0.600 C 1.527 9 residues pruned to eliminate duplicates Z: 6 3.665 1.554 0.461 0.364 0.800 0.400 CB 1.045 Z: 6 5.564 1.728 0.470 0.344 1.000 1.000 CA 1.161 5 residues pruned to eliminate duplicates Z: 6 5.767 1.721 0.760 0.293 1.000 0.800 CA 1.073 5 residues pruned to eliminate duplicates Z: 6 6.979 1.916 0.868 0.413 0.800 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 29 17.844 1.892 0.588 0.466 0.929 0.643 CB 1.251 34 residues pruned to eliminate duplicates Z: 6 3.541 1.701 0.590 0.270 0.800 0.600 CA 0.951 6 residues pruned to eliminate duplicates Z: 17 15.988 1.847 0.751 0.509 0.938 0.625 CB 1.307 17 residues pruned to eliminate duplicates Z: 8 10.718 1.927 0.763 0.514 0.857 0.429 CA 1.373 8 residues pruned to eliminate duplicates Z: 10 8.408 1.795 0.860 0.377 0.778 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 16 8.513 1.742 0.372 0.405 0.800 0.467 CB 1.270 16 residues pruned to eliminate duplicates 8 1.996 1.264 0.638 0.203 0.857 0.429 CB 0.605 ? 223 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 208 CC for partial structure against native data = 40.45 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1312 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.572 1.980 1.115 0.641 0.889 0.889 CA 1.537 B: 28 35.751 2.241 1.186 0.642 0.852 0.741 CB 1.444 C: 12 19.878 2.032 1.131 0.478 1.000 0.636 CB 1.416 10 residues pruned to eliminate duplicates D: 11 13.598 2.220 0.751 0.428 0.700 0.600 CA 1.704 E: 33 26.719 2.069 0.956 0.505 0.781 0.562 CB 1.486 33 residues pruned to eliminate duplicates F: 8 8.816 2.090 1.171 0.542 0.857 0.571 CB 0.822 8 residues pruned to eliminate duplicates G: 21 17.177 1.978 0.731 0.500 0.900 0.650 CB 1.246 H: 18 13.321 2.051 0.644 0.425 0.824 0.529 CB 1.257 I: 10 15.086 1.962 0.836 0.631 0.889 0.556 CB 1.388 J: 20 13.414 1.904 0.618 0.474 0.789 0.526 CB 1.300 K: 19 22.982 2.115 0.999 0.540 0.833 0.444 CB 1.478 19 residues pruned to eliminate duplicates L: 22 15.801 2.041 0.545 0.489 0.905 0.429 CB 1.222 M: 40 31.737 2.186 0.849 0.480 0.872 0.513 CB 1.471 50 residues pruned to eliminate duplicates N: 37 34.076 2.241 0.881 0.545 0.861 0.583 CB 1.498 37 residues pruned to eliminate duplicates O: 15 18.818 2.103 1.260 0.602 0.786 0.643 CB 1.222 15 residues pruned to eliminate duplicates P: 40 34.358 2.205 0.815 0.486 0.897 0.564 CB 1.553 40 residues pruned to eliminate duplicates Q: 18 8.609 1.759 0.507 0.286 0.824 0.588 CB 1.217 R: 34 25.374 2.165 0.707 0.498 0.788 0.667 CB 1.520 34 residues pruned to eliminate duplicates S: 12 13.454 1.850 0.982 0.450 0.727 0.364 CB 1.601 12 residues pruned to eliminate duplicates T: 23 22.808 2.137 0.744 0.513 0.864 0.682 CB 1.492 19 residues pruned to eliminate duplicates U: 11 14.289 2.105 0.907 0.493 0.800 0.700 CA 1.417 11 residues pruned to eliminate duplicates V: 21 22.094 2.205 0.739 0.549 0.850 0.650 CB 1.445 21 residues pruned to eliminate duplicates W: 11 12.248 1.935 0.657 0.446 0.900 0.500 CB 1.419 18 residues pruned to eliminate duplicates X: 6 8.049 2.009 0.436 0.512 0.800 0.600 CA 1.541 6 residues pruned to eliminate duplicates Y: 10 12.566 1.942 0.386 0.658 1.000 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 22 21.861 2.081 0.913 0.499 0.810 0.571 CB 1.482 22 residues pruned to eliminate duplicates Z: 17 23.483 2.183 0.908 0.585 0.875 0.688 CB 1.484 20 residues pruned to eliminate duplicates Z: 23 19.181 2.057 0.895 0.434 0.818 0.591 CB 1.373 23 residues pruned to eliminate duplicates Z: 19 15.350 2.071 0.613 0.472 0.833 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 44 26.272 1.997 0.784 0.412 0.884 0.581 CB 1.396 65 residues pruned to eliminate duplicates Z: 23 25.917 2.162 0.807 0.583 0.955 0.682 CB 1.368 17 residues pruned to eliminate duplicates Z: 21 12.538 2.121 0.388 0.375 0.800 0.600 CB 1.361 Z: 26 22.156 2.147 0.771 0.456 0.800 0.520 CA 1.523 30 residues pruned to eliminate duplicates Z: 21 8.806 1.790 0.466 0.309 0.750 0.500 CB 1.235 21 residues pruned to eliminate duplicates Z: 21 21.205 2.108 0.793 0.505 0.900 0.650 CB 1.387 21 residues pruned to eliminate duplicates Z: 23 27.277 2.061 1.044 0.538 0.864 0.545 CB 1.540 27 residues pruned to eliminate duplicates Z: 10 14.390 2.113 0.975 0.648 0.778 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 23 18.324 1.932 0.840 0.493 0.909 0.773 CB 1.217 Z: 21 21.227 2.083 0.869 0.502 0.850 0.650 CB 1.431 4 residues pruned to eliminate duplicates Z: 22 12.832 1.857 0.520 0.494 0.905 0.571 CB 1.104 22 residues pruned to eliminate duplicates Z: 20 12.728 1.976 0.319 0.421 0.895 0.421 CB 1.360 20 residues pruned to eliminate duplicates Z: 7 11.323 1.998 1.301 0.520 0.667 0.500 CB 1.479 7 residues pruned to eliminate duplicates Z: 60 34.355 2.074 0.736 0.477 0.898 0.644 CB 1.415 56 residues pruned to eliminate duplicates Z: 21 20.691 2.064 0.790 0.524 0.900 0.650 CB 1.359 21 residues pruned to eliminate duplicates Z: 12 13.642 1.795 0.800 0.631 0.909 0.818 CB 1.238 12 residues pruned to eliminate duplicates Z: 41 29.560 2.220 0.713 0.503 0.925 0.675 CB 1.324 23 residues pruned to eliminate duplicates Z: 24 25.250 2.087 0.949 0.565 0.870 0.609 CB 1.397 24 residues pruned to eliminate duplicates Z: 20 23.946 2.149 0.892 0.548 0.947 0.632 CB 1.361 20 residues pruned to eliminate duplicates Z: 22 19.901 2.037 0.639 0.542 1.000 0.810 CB 1.248 23 residues pruned to eliminate duplicates Z: 41 27.625 2.176 0.810 0.416 0.900 0.650 CB 1.345 40 residues pruned to eliminate duplicates Z: 23 18.947 2.041 0.622 0.457 1.000 0.818 CB 1.276 23 residues pruned to eliminate duplicates Z: 25 27.801 2.105 1.027 0.433 0.917 0.625 CB 1.556 37 residues pruned to eliminate duplicates Z: 35 24.221 2.103 0.935 0.474 0.765 0.441 CB 1.371 35 residues pruned to eliminate duplicates Z: 22 20.525 1.927 0.986 0.576 0.905 0.714 CB 1.202 22 residues pruned to eliminate duplicates Z: 22 15.439 1.887 0.578 0.529 0.952 0.810 CB 1.155 22 residues pruned to eliminate duplicates Z: 25 17.654 2.125 0.440 0.496 0.875 0.583 CB 1.352 25 residues pruned to eliminate duplicates Z: 22 13.182 1.936 0.636 0.421 0.810 0.524 CB 1.218 21 residues pruned to eliminate duplicates Z: 22 10.642 2.048 0.326 0.315 0.857 0.524 CB 1.224 22 residues pruned to eliminate duplicates Z: 11 15.017 1.928 0.731 0.489 1.000 0.400 CB 1.439 11 residues pruned to eliminate duplicates Z: 9 7.409 1.836 0.424 0.351 0.875 0.625 CA 1.344 Z: 40 18.145 1.991 0.430 0.398 0.897 0.590 CB 1.266 32 residues pruned to eliminate duplicates Z: 23 17.362 1.996 0.613 0.499 1.000 0.818 CB 1.151 23 residues pruned to eliminate duplicates Z: 20 13.357 2.146 0.496 0.354 0.842 0.474 CB 1.327 22 residues pruned to eliminate duplicates Z: 25 8.245 1.843 0.382 0.306 0.750 0.417 CB 1.093 25 residues pruned to eliminate duplicates Z: 37 22.521 2.106 0.582 0.492 0.806 0.639 CB 1.409 38 residues pruned to eliminate duplicates Z: 18 18.872 2.118 0.918 0.527 0.765 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 17 16.266 1.936 0.542 0.609 1.000 0.625 CB 1.229 17 residues pruned to eliminate duplicates Z: 10 9.682 1.958 0.700 0.640 0.889 0.556 CB 0.957 10 residues pruned to eliminate duplicates Z: 20 16.257 2.168 0.475 0.402 0.895 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 61 24.869 1.987 0.537 0.434 0.867 0.600 CB 1.299 59 residues pruned to eliminate duplicates Z: 27 21.743 2.145 0.691 0.482 0.923 0.654 CB 1.296 27 residues pruned to eliminate duplicates Z: 72 30.138 2.008 0.602 0.524 0.887 0.662 CB 1.223 72 residues pruned to eliminate duplicates Z: 34 23.570 2.072 0.712 0.499 0.848 0.636 CB 1.364 26 residues pruned to eliminate duplicates Z: 41 25.231 2.037 0.699 0.512 0.875 0.600 CB 1.302 41 residues pruned to eliminate duplicates Z: 19 21.907 2.139 0.661 0.591 0.889 0.667 CB 1.499 19 residues pruned to eliminate duplicates Z: 40 21.701 2.154 0.533 0.367 0.923 0.590 CB 1.316 38 residues pruned to eliminate duplicates Z: 21 21.129 1.932 0.702 0.569 1.000 0.800 CB 1.345 21 residues pruned to eliminate duplicates Z: 22 15.216 1.927 0.615 0.467 0.905 0.571 CB 1.219 22 residues pruned to eliminate duplicates Z: 10 9.339 1.773 0.778 0.398 0.889 0.444 N 1.238 13 residues pruned to eliminate duplicates Z: 30 22.442 2.039 0.803 0.479 0.793 0.517 CB 1.460 30 residues pruned to eliminate duplicates Z: 14 15.667 2.021 0.554 0.569 0.923 0.692 CB 1.402 9 residues pruned to eliminate duplicates Z: 33 29.794 2.052 0.900 0.553 0.875 0.500 CB 1.466 33 residues pruned to eliminate duplicates Z: 25 19.110 2.017 0.678 0.508 0.958 0.667 CB 1.193 25 residues pruned to eliminate duplicates Z: 8 3.559 1.790 -0.100 0.514 0.857 0.571 CB 0.961 Z: 37 24.560 2.197 0.640 0.472 0.889 0.444 CB 1.315 37 residues pruned to eliminate duplicates Z: 7 7.383 1.833 0.084 0.725 1.000 0.667 CB 1.238 6 residues pruned to eliminate duplicates Z: 12 19.919 2.056 0.993 0.644 0.818 0.818 CB 1.565 12 residues pruned to eliminate duplicates Z: 18 18.817 2.021 0.808 0.477 0.882 0.588 CB 1.449 18 residues pruned to eliminate duplicates Z: 46 22.491 2.097 0.561 0.426 0.889 0.578 CB 1.245 46 residues pruned to eliminate duplicates Z: 29 31.311 2.150 1.098 0.602 0.893 0.500 CB 1.333 28 residues pruned to eliminate duplicates Z: 6 3.687 1.928 -0.462 0.736 1.000 0.800 N 1.286 Z: 38 28.701 2.242 0.773 0.465 0.892 0.595 CB 1.380 38 residues pruned to eliminate duplicates Z: 20 21.189 2.155 0.585 0.603 0.947 0.684 CB 1.363 20 residues pruned to eliminate duplicates Z: 8 6.608 1.724 0.674 0.441 0.857 0.714 CB 1.073 Z: 14 12.781 1.908 0.926 0.434 0.769 0.615 CB 1.343 14 residues pruned to eliminate duplicates Z: 13 11.373 1.956 0.596 0.405 0.750 0.417 CB 1.549 13 residues pruned to eliminate duplicates Z: 52 32.159 2.106 0.756 0.529 0.843 0.608 CB 1.404 70 residues pruned to eliminate duplicates Z: 45 27.564 2.038 0.681 0.501 0.909 0.591 CB 1.333 59 residues pruned to eliminate duplicates Z: 21 18.913 2.038 0.712 0.529 0.950 0.750 CB 1.240 21 residues pruned to eliminate duplicates Z: 18 26.959 2.278 0.793 0.590 0.941 0.765 CB 1.560 18 residues pruned to eliminate duplicates Z: 29 18.599 2.044 0.592 0.498 0.821 0.571 CB 1.318 29 residues pruned to eliminate duplicates Z: 15 8.466 1.963 0.220 0.495 0.857 0.714 CB 1.107 15 residues pruned to eliminate duplicates Z: 8 6.554 1.754 0.137 0.703 0.857 0.571 CB 1.205 Z: 11 4.924 1.684 -0.095 0.454 0.700 0.400 O 1.530 Z: 41 26.825 1.966 0.722 0.540 0.900 0.650 CB 1.338 41 residues pruned to eliminate duplicates Z: 8 8.405 1.873 0.550 0.566 0.714 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 13 4.563 1.823 -0.144 0.417 0.667 0.333 CB 1.382 6 residues pruned to eliminate duplicates Z: 9 9.054 1.904 0.730 0.384 0.750 0.500 CA 1.465 9 residues pruned to eliminate duplicates Z: 27 13.341 1.854 0.601 0.413 0.885 0.654 CB 1.091 27 residues pruned to eliminate duplicates Z: 6 4.285 1.851 0.155 0.385 0.800 0.400 C 1.265 Z: 21 13.284 1.894 0.559 0.487 0.950 0.650 CB 1.073 21 residues pruned to eliminate duplicates Z: 32 20.433 2.004 0.613 0.496 0.903 0.645 CB 1.262 32 residues pruned to eliminate duplicates Z: 7 3.192 1.752 -0.137 0.478 0.833 0.333 CB 1.058 2 residues pruned to eliminate duplicates Z: 6 12.158 1.948 0.500 0.771 1.000 1.000 CA 1.464 6 residues pruned to eliminate duplicates Z: 24 17.480 1.971 0.518 0.511 1.000 0.783 CB 1.205 24 residues pruned to eliminate duplicates Z: 28 25.078 2.152 0.672 0.532 0.926 0.593 CB 1.405 28 residues pruned to eliminate duplicates Z: 29 20.186 2.047 0.744 0.476 0.786 0.643 CB 1.394 29 residues pruned to eliminate duplicates Z: 17 7.492 1.805 0.361 0.325 0.875 0.375 CB 1.057 Z: 23 20.783 1.985 0.732 0.622 0.955 0.773 CB 1.203 23 residues pruned to eliminate duplicates Z: 13 11.141 1.994 0.357 0.567 0.750 0.583 CB 1.485 13 residues pruned to eliminate duplicates Z: 22 13.865 1.964 0.696 0.480 0.762 0.571 CB 1.216 22 residues pruned to eliminate duplicates Z: 8 7.585 1.738 0.542 0.539 1.000 0.429 CB 1.029 Z: 9 5.712 1.815 0.344 0.474 0.625 0.500 CB 1.361 Z: 15 7.913 1.770 0.412 0.432 0.857 0.500 CB 1.059 Z: 28 26.999 2.165 0.914 0.487 0.852 0.519 CB 1.492 27 residues pruned to eliminate duplicates Z: 8 5.984 1.896 -0.090 0.676 1.000 0.571 CB 1.114 9 residues pruned to eliminate duplicates Z: 11 4.288 1.543 0.253 0.364 0.900 0.400 CB 0.902 Z: 12 12.496 1.855 0.739 0.557 0.818 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 6 9.191 1.743 0.751 0.618 0.800 0.800 N 1.505 6 residues pruned to eliminate duplicates Z: 8 9.119 1.959 0.318 0.615 0.857 0.714 CB 1.396 9 residues pruned to eliminate duplicates Z: 21 21.319 1.994 0.645 0.603 1.000 0.750 CB 1.318 21 residues pruned to eliminate duplicates Z: 7 2.416 1.524 -0.032 0.503 0.667 0.667 CB 1.000 Z: 7 3.542 1.706 -0.008 0.586 0.833 0.667 CB 0.944 7 residues pruned to eliminate duplicates Z: 24 19.744 1.956 0.655 0.587 0.957 0.826 CB 1.223 24 residues pruned to eliminate duplicates Z: 7 11.129 2.166 0.656 0.704 0.833 0.833 CA 1.262 Z: 10 4.634 1.755 0.382 0.233 0.778 0.333 CB 1.118 8 residues pruned to eliminate duplicates Z: 22 22.734 2.052 0.688 0.637 1.000 0.857 CB 1.259 22 residues pruned to eliminate duplicates Z: 14 10.231 1.785 0.468 0.506 0.769 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 36 20.798 2.204 0.474 0.383 0.886 0.514 CB 1.384 36 residues pruned to eliminate duplicates Z: 19 18.919 2.061 0.810 0.478 0.889 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 14 5.362 1.723 0.179 0.376 0.846 0.538 CB 0.988 Z: 8 16.096 1.942 0.673 0.786 1.000 0.857 CA 1.456 Z: 10 4.437 1.813 -0.053 0.320 0.889 0.222 CB 1.182 10 residues pruned to eliminate duplicates Z: 19 14.374 1.900 1.000 0.533 0.778 0.556 CB 1.110 27 residues pruned to eliminate duplicates Z: 17 14.652 2.158 0.533 0.528 0.812 0.625 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 6.340 1.926 -0.155 0.623 0.889 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 7 5.619 1.706 -0.122 0.669 0.833 0.667 O 1.573 7 residues pruned to eliminate duplicates Z: 10 10.214 1.684 0.804 0.530 0.889 0.444 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 2.731 1.332 0.140 0.451 0.778 0.556 CB 0.810 Z: 18 20.722 2.008 0.666 0.606 1.000 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 42 33.475 2.237 0.704 0.523 0.878 0.512 CB 1.527 42 residues pruned to eliminate duplicates Z: 8 7.016 1.695 0.160 0.651 1.000 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 42 22.843 1.946 0.523 0.523 0.902 0.585 CB 1.303 53 residues pruned to eliminate duplicates Z: 6 8.126 1.744 0.785 0.555 0.800 0.600 N 1.383 2 residues pruned to eliminate duplicates Z: 10 10.107 1.745 0.885 0.524 0.778 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 10.032 1.634 0.828 0.673 1.000 0.600 N 1.281 6 residues pruned to eliminate duplicates Z: 26 24.385 2.180 0.645 0.543 0.880 0.480 CB 1.483 26 residues pruned to eliminate duplicates Z: 8 6.452 1.784 -0.082 0.770 0.857 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 36 18.989 1.962 0.524 0.505 0.886 0.600 CB 1.206 36 residues pruned to eliminate duplicates Z: 21 18.624 2.036 0.565 0.560 0.950 0.650 CB 1.298 21 residues pruned to eliminate duplicates Z: 8 6.110 1.699 0.205 0.538 0.857 0.429 N 1.268 9 residues pruned to eliminate duplicates Z: 19 12.453 2.211 0.693 0.368 0.778 0.556 CB 1.162 19 residues pruned to eliminate duplicates Z: 12 36.320 2.155 1.202 0.800 1.000 0.636 CA 1.775 19 residues pruned to eliminate duplicates Z: 8 4.244 1.697 0.546 0.862 1.000 1.000 CB 0.449 Z: 19 12.837 2.088 0.411 0.401 0.889 0.611 CB 1.282 19 residues pruned to eliminate duplicates Z: 10 3.768 1.647 -0.008 0.333 0.667 0.333 O 1.385 10 residues pruned to eliminate duplicates Z: 8 4.065 1.680 0.043 0.403 0.857 0.571 CB 1.133 Z: 9 4.050 1.306 0.265 0.507 1.000 0.625 C 0.860 Z: 9 8.455 1.922 0.628 0.514 1.000 0.875 CB 0.942 9 residues pruned to eliminate duplicates Z: 12 9.116 1.778 0.742 0.550 0.909 0.545 CB 0.930 12 residues pruned to eliminate duplicates Z: 64 28.717 2.041 0.575 0.480 0.921 0.619 CB 1.247 64 residues pruned to eliminate duplicates Z: 11 5.852 1.669 0.617 0.442 0.800 0.500 CB 0.910 Z: 9 8.013 1.721 0.249 0.600 0.875 0.625 CB 1.369 9 residues pruned to eliminate duplicates 6 1.732 1.252 0.417 0.285 0.800 0.400 O 0.696 ? Z: 7 4.034 1.721 0.487 0.290 0.833 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 10 7.569 1.568 0.442 0.490 0.889 0.444 CA 1.267 10 residues pruned to eliminate duplicates Z: 13 15.588 1.948 0.912 0.449 0.833 0.583 CB 1.528 9 residues pruned to eliminate duplicates Z: 6 2.023 1.497 0.073 0.235 0.800 0.200 CB 0.957 4 residues pruned to eliminate duplicates Z: 16 15.926 2.233 0.797 0.480 0.800 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 14 7.769 1.743 0.118 0.579 0.846 0.538 CB 1.212 13 residues pruned to eliminate duplicates Z: 22 19.269 2.063 0.636 0.519 1.000 0.810 CB 1.222 22 residues pruned to eliminate duplicates Z: 6 3.454 1.465 0.297 0.763 1.000 0.800 N 0.643 Z: 8 5.542 1.757 0.195 0.496 1.000 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 13 8.370 1.860 0.759 0.345 0.667 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 10 8.377 1.976 0.465 0.587 0.889 0.667 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 6.237 1.624 0.529 0.650 0.833 0.500 CA 1.070 Z: 22 16.229 1.940 0.657 0.438 0.905 0.571 CB 1.299 22 residues pruned to eliminate duplicates Z: 19 28.459 2.191 0.700 0.646 1.000 0.722 CB 1.572 19 residues pruned to eliminate duplicates Z: 6 7.656 2.130 0.261 0.443 1.000 0.600 CB 1.351 4 residues pruned to eliminate duplicates Z: 6 4.148 1.517 0.242 0.647 1.000 0.800 N 0.858 Z: 8 14.013 1.820 0.729 0.668 1.000 0.857 CB 1.441 8 residues pruned to eliminate duplicates Z: 60 28.057 2.072 0.625 0.454 0.915 0.576 CB 1.242 60 residues pruned to eliminate duplicates Z: 27 13.768 1.848 0.509 0.416 0.923 0.615 CB 1.144 27 residues pruned to eliminate duplicates Z: 36 21.068 1.927 0.706 0.481 0.943 0.686 CB 1.171 36 residues pruned to eliminate duplicates Z: 9 4.164 1.708 0.647 0.315 0.625 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 15 13.129 1.778 0.330 0.635 0.929 0.571 CB 1.408 14 residues pruned to eliminate duplicates Z: 7 5.806 1.350 0.845 0.680 1.000 0.833 CB 0.806 Z: 7 7.648 1.748 0.630 0.651 0.833 0.500 CA 1.142 7 residues pruned to eliminate duplicates Z: 8 3.052 1.451 0.199 0.460 0.857 0.571 CB 0.806 Z: 8 3.359 1.877 -0.437 0.575 0.857 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 12 12.606 1.886 0.596 0.502 0.818 0.636 CB 1.539 12 residues pruned to eliminate duplicates Z: 42 32.144 2.072 0.763 0.558 0.902 0.634 CB 1.438 42 residues pruned to eliminate duplicates Z: 8 13.063 1.913 0.604 0.671 0.857 0.714 O 1.603 3 residues pruned to eliminate duplicates Z: 8 8.897 1.670 0.743 0.494 0.857 0.571 O 1.356 8 residues pruned to eliminate duplicates Z: 14 22.053 2.287 0.901 0.571 0.846 0.692 CB 1.552 14 residues pruned to eliminate duplicates Z: 9 12.774 1.972 0.768 0.657 1.000 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 7 2.353 1.697 0.349 0.244 0.500 0.500 CB 1.128 Z: 28 17.617 2.089 0.428 0.457 0.889 0.593 CB 1.335 28 residues pruned to eliminate duplicates Z: 7 3.798 1.628 0.390 0.359 0.667 0.333 O 1.197 Z: 39 33.720 2.046 0.826 0.579 0.947 0.658 CB 1.432 39 residues pruned to eliminate duplicates Z: 11 5.644 1.507 -0.037 0.655 0.900 0.800 CB 1.182 8 residues pruned to eliminate duplicates Z: 42 37.650 2.160 0.836 0.573 0.927 0.610 CB 1.490 46 residues pruned to eliminate duplicates Z: 15 19.263 2.106 0.965 0.505 0.857 0.571 CB 1.444 41 residues pruned to eliminate duplicates Z: 7 7.915 1.820 0.774 0.714 0.833 0.833 CB 0.989 Z: 20 19.443 1.993 0.677 0.542 1.000 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 8 5.641 1.732 -0.005 0.683 1.000 0.429 CB 1.046 Z: 9 3.459 1.776 -0.097 0.346 0.750 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 7 5.856 1.642 0.625 0.643 0.833 0.667 N 0.940 Z: 38 27.391 2.034 0.738 0.552 0.919 0.595 CB 1.318 38 residues pruned to eliminate duplicates Z: 17 15.825 1.961 0.972 0.496 0.750 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 9 11.804 1.858 0.379 0.660 1.000 0.625 CB 1.403 9 residues pruned to eliminate duplicates Z: 18 10.665 1.910 0.226 0.379 0.941 0.588 CB 1.335 17 residues pruned to eliminate duplicates 7 1.312 1.688 0.336 0.280 0.667 0.500 CB 0.457 ? Z: 11 10.365 1.807 0.534 0.581 0.900 0.800 CB 1.216 Z: 18 11.352 1.830 0.545 0.443 0.941 0.706 CB 1.097 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 16.902 2.024 0.726 0.577 0.909 0.727 CB 1.490 9 residues pruned to eliminate duplicates Z: 6 6.597 1.741 0.924 0.395 0.800 0.600 C 1.229 6 residues pruned to eliminate duplicates Z: 10 15.215 2.054 1.240 0.700 0.778 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 6 6.008 1.830 0.375 0.599 1.000 1.000 CB 0.971 Z: 6 9.663 1.822 1.003 0.470 1.000 0.800 CA 1.221 Z: 8 3.769 1.740 0.520 0.350 0.571 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 21 13.263 2.138 0.473 0.378 0.850 0.500 CB 1.262 21 residues pruned to eliminate duplicates Z: 22 13.533 2.071 0.593 0.375 0.762 0.571 CB 1.343 22 residues pruned to eliminate duplicates Z: 29 19.616 2.099 0.492 0.461 0.893 0.643 CB 1.379 30 residues pruned to eliminate duplicates Z: 7 6.612 1.807 0.395 0.365 1.000 0.333 CB 1.237 7 residues pruned to eliminate duplicates Z: 28 19.459 2.122 0.532 0.463 0.889 0.593 CB 1.346 28 residues pruned to eliminate duplicates Z: 27 19.984 2.149 0.541 0.469 0.885 0.577 CB 1.381 27 residues pruned to eliminate duplicates Z: 28 16.274 2.090 0.392 0.460 0.889 0.593 CB 1.262 28 residues pruned to eliminate duplicates Z: 28 16.257 2.096 0.462 0.451 0.852 0.519 CB 1.260 28 residues pruned to eliminate duplicates Z: 9 10.294 1.923 0.428 0.757 0.875 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 8 6.900 1.888 0.273 0.670 0.857 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 26 19.611 2.150 0.673 0.476 0.880 0.600 CB 1.269 26 residues pruned to eliminate duplicates Z: 19 12.594 1.790 0.494 0.507 0.889 0.500 CB 1.240 19 residues pruned to eliminate duplicates Z: 16 7.844 1.821 0.291 0.345 0.733 0.400 CB 1.390 16 residues pruned to eliminate duplicates Z: 17 11.123 1.938 0.582 0.390 0.812 0.312 CB 1.255 17 residues pruned to eliminate duplicates Z: 37 18.811 2.043 0.509 0.317 0.861 0.472 CB 1.446 37 residues pruned to eliminate duplicates Z: 8 10.549 1.884 0.583 0.527 0.857 0.571 CB 1.519 8 residues pruned to eliminate duplicates Z: 17 10.847 1.917 0.339 0.512 0.750 0.562 CB 1.392 17 residues pruned to eliminate duplicates Z: 19 13.275 1.870 0.386 0.619 0.778 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 12 12.391 1.941 0.333 0.608 0.909 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 9 17.466 2.102 0.627 0.661 1.000 0.875 CB 1.555 9 residues pruned to eliminate duplicates Z: 9 16.855 2.094 0.538 0.685 1.000 0.750 CB 1.561 9 residues pruned to eliminate duplicates Z: 12 12.233 1.886 0.636 0.469 0.818 0.545 CB 1.508 12 residues pruned to eliminate duplicates Z: 8 7.282 1.585 0.900 0.495 0.714 0.571 CA 1.286 8 residues pruned to eliminate duplicates Z: 32 23.141 1.961 0.631 0.494 0.968 0.613 CB 1.351 32 residues pruned to eliminate duplicates Z: 53 25.192 1.974 0.568 0.505 0.865 0.673 CB 1.298 53 residues pruned to eliminate duplicates Z: 33 24.132 1.954 0.756 0.514 0.906 0.688 CB 1.353 33 residues pruned to eliminate duplicates Z: 23 16.036 2.007 0.546 0.474 0.955 0.636 CB 1.185 23 residues pruned to eliminate duplicates Z: 22 19.974 1.991 0.628 0.583 0.952 0.762 CB 1.304 22 residues pruned to eliminate duplicates Z: 22 19.215 2.056 0.615 0.553 1.000 0.810 CB 1.199 22 residues pruned to eliminate duplicates Z: 23 17.599 1.957 0.627 0.479 0.955 0.682 CB 1.261 23 residues pruned to eliminate duplicates Z: 11 14.873 1.949 0.460 0.680 1.000 0.900 CB 1.401 11 residues pruned to eliminate duplicates Z: 59 25.600 2.029 0.495 0.461 0.879 0.621 CB 1.311 59 residues pruned to eliminate duplicates Z: 6 3.849 1.426 0.391 0.448 1.000 0.800 CA 0.916 6 residues pruned to eliminate duplicates Z: 26 15.921 1.918 0.483 0.405 0.920 0.560 CB 1.344 26 residues pruned to eliminate duplicates Z: 23 20.376 1.970 0.647 0.513 1.000 0.818 CB 1.322 23 residues pruned to eliminate duplicates Z: 22 19.545 2.059 0.656 0.526 1.000 0.857 CB 1.219 22 residues pruned to eliminate duplicates Z: 20 22.870 2.085 0.679 0.602 1.000 0.789 CB 1.360 20 residues pruned to eliminate duplicates Z: 52 27.704 2.030 0.626 0.480 0.941 0.647 CB 1.274 52 residues pruned to eliminate duplicates Z: 14 11.615 1.946 0.535 0.520 0.923 0.846 CB 1.146 14 residues pruned to eliminate duplicates Z: 23 16.756 2.008 0.522 0.525 1.000 0.818 CB 1.141 23 residues pruned to eliminate duplicates Z: 14 13.001 2.034 0.512 0.584 1.000 0.769 CB 1.081 14 residues pruned to eliminate duplicates Z: 15 13.082 1.953 0.562 0.617 1.000 0.786 CB 1.026 15 residues pruned to eliminate duplicates Z: 23 23.230 2.015 0.760 0.610 1.000 0.682 CB 1.258 23 residues pruned to eliminate duplicates Z: 24 22.305 1.984 0.730 0.576 0.957 0.739 CB 1.316 24 residues pruned to eliminate duplicates Z: 18 17.080 1.915 0.653 0.574 0.941 0.882 CB 1.295 18 residues pruned to eliminate duplicates Z: 15 13.514 2.006 0.487 0.560 0.929 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 55 28.478 1.976 0.642 0.514 0.926 0.685 CB 1.272 55 residues pruned to eliminate duplicates Z: 11 16.706 1.998 0.838 0.509 1.000 0.800 CB 1.426 11 residues pruned to eliminate duplicates Z: 52 25.586 2.013 0.595 0.441 0.922 0.569 CB 1.286 52 residues pruned to eliminate duplicates Z: 27 19.568 2.050 0.696 0.414 0.846 0.654 CB 1.426 27 residues pruned to eliminate duplicates Z: 64 32.446 2.068 0.684 0.481 0.905 0.587 CB 1.323 37 residues pruned to eliminate duplicates Z: 6 7.021 1.843 0.883 0.300 0.800 0.800 CB 1.414 6 residues pruned to eliminate duplicates Z: 10 18.121 2.115 0.868 0.516 0.889 0.667 N 1.693 10 residues pruned to eliminate duplicates Z: 30 19.213 2.054 0.684 0.383 0.828 0.483 CB 1.412 30 residues pruned to eliminate duplicates Z: 45 25.966 2.056 0.620 0.473 0.955 0.682 CB 1.266 45 residues pruned to eliminate duplicates Z: 40 23.765 1.984 0.597 0.477 0.897 0.795 CB 1.370 40 residues pruned to eliminate duplicates Z: 48 22.908 1.998 0.593 0.437 0.894 0.596 CB 1.254 48 residues pruned to eliminate duplicates Z: 15 22.126 2.104 0.979 0.530 0.929 0.571 CB 1.485 15 residues pruned to eliminate duplicates Z: 43 26.664 1.949 0.725 0.491 0.905 0.738 CB 1.364 43 residues pruned to eliminate duplicates Z: 22 15.678 2.053 0.574 0.456 0.905 0.619 CB 1.224 22 residues pruned to eliminate duplicates Z: 37 20.879 1.957 0.483 0.519 0.972 0.639 CB 1.209 37 residues pruned to eliminate duplicates Z: 23 20.750 2.123 0.651 0.448 0.955 0.591 CB 1.395 23 residues pruned to eliminate duplicates Z: 23 21.518 2.096 0.740 0.515 0.864 0.682 CB 1.435 23 residues pruned to eliminate duplicates Z: 21 16.736 2.000 0.638 0.452 0.850 0.600 CB 1.412 21 residues pruned to eliminate duplicates Z: 60 27.291 1.961 0.663 0.487 0.898 0.644 CB 1.228 60 residues pruned to eliminate duplicates Z: 36 21.994 1.975 0.573 0.501 0.943 0.686 CB 1.267 36 residues pruned to eliminate duplicates Z: 51 25.780 1.979 0.747 0.483 0.900 0.600 CB 1.192 51 residues pruned to eliminate duplicates Z: 56 27.713 1.976 0.663 0.458 0.891 0.655 CB 1.332 56 residues pruned to eliminate duplicates Z: 51 24.688 2.049 0.712 0.434 0.820 0.540 CB 1.300 51 residues pruned to eliminate duplicates Z: 28 14.914 1.890 0.640 0.402 0.778 0.593 CB 1.320 28 residues pruned to eliminate duplicates Z: 30 17.202 1.973 0.489 0.401 0.897 0.517 CB 1.345 30 residues pruned to eliminate duplicates Z: 39 23.268 2.064 0.580 0.467 0.868 0.579 CB 1.377 39 residues pruned to eliminate duplicates Z: 34 22.122 2.055 0.590 0.492 0.879 0.576 CB 1.352 34 residues pruned to eliminate duplicates Z: 35 25.772 2.074 0.757 0.503 0.882 0.676 CB 1.370 35 residues pruned to eliminate duplicates Z: 9 5.756 1.679 0.514 0.319 0.750 0.500 CA 1.302 9 residues pruned to eliminate duplicates Z: 21 13.531 1.872 0.581 0.489 0.800 0.550 CB 1.291 21 residues pruned to eliminate duplicates Z: 27 23.032 1.988 0.978 0.474 0.885 0.615 CB 1.333 27 residues pruned to eliminate duplicates Z: 18 12.287 1.878 0.462 0.445 0.941 0.647 CB 1.221 18 residues pruned to eliminate duplicates Z: 29 15.783 1.821 0.470 0.482 0.929 0.643 CB 1.222 29 residues pruned to eliminate duplicates Z: 58 29.713 2.032 0.622 0.454 0.947 0.632 CB 1.320 58 residues pruned to eliminate duplicates Z: 16 7.172 1.690 0.286 0.343 0.933 0.467 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 9.328 1.973 0.271 0.808 1.000 0.800 CA 1.271 6 residues pruned to eliminate duplicates Z: 6 6.696 2.004 0.305 0.622 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 9.490 1.921 0.249 0.680 1.000 0.286 CB 1.267 8 residues pruned to eliminate duplicates Z: 27 14.642 1.754 0.584 0.521 0.846 0.615 CB 1.196 27 residues pruned to eliminate duplicates Z: 50 27.613 2.032 0.750 0.489 0.918 0.571 CB 1.221 50 residues pruned to eliminate duplicates Z: 16 15.098 2.031 0.908 0.431 0.800 0.333 CB 1.351 16 residues pruned to eliminate duplicates Z: 12 20.274 2.053 1.002 0.609 0.909 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 26 25.095 2.132 1.081 0.473 0.800 0.440 CB 1.453 26 residues pruned to eliminate duplicates Z: 18 17.161 2.012 1.192 0.479 0.765 0.529 CB 1.260 18 residues pruned to eliminate duplicates Z: 29 28.062 2.185 1.027 0.596 0.821 0.571 CB 1.330 29 residues pruned to eliminate duplicates Z: 23 28.315 2.203 1.051 0.541 0.864 0.545 CB 1.486 23 residues pruned to eliminate duplicates Z: 18 16.695 2.107 0.807 0.513 0.765 0.412 CB 1.373 18 residues pruned to eliminate duplicates Z: 18 18.787 2.136 1.000 0.502 0.765 0.471 CB 1.393 18 residues pruned to eliminate duplicates Z: 33 25.328 2.104 0.777 0.489 0.812 0.562 CB 1.490 33 residues pruned to eliminate duplicates Z: 24 30.071 2.167 1.255 0.543 0.826 0.609 CB 1.489 24 residues pruned to eliminate duplicates Z: 24 17.994 2.037 0.882 0.438 0.739 0.478 CB 1.412 24 residues pruned to eliminate duplicates Z: 27 24.403 2.099 0.905 0.441 0.846 0.577 CB 1.504 19 residues pruned to eliminate duplicates Z: 18 20.133 2.128 0.832 0.564 0.765 0.647 CB 1.539 18 residues pruned to eliminate duplicates Z: 28 27.125 2.178 0.904 0.578 0.815 0.667 CB 1.433 28 residues pruned to eliminate duplicates Z: 18 22.153 2.165 1.080 0.533 0.765 0.588 CB 1.510 18 residues pruned to eliminate duplicates Z: 29 21.688 1.977 0.989 0.485 0.750 0.536 CB 1.411 29 residues pruned to eliminate duplicates Z: 23 28.919 2.201 1.127 0.538 0.818 0.636 CB 1.550 23 residues pruned to eliminate duplicates Z: 18 21.130 2.187 0.853 0.544 0.824 0.529 CB 1.471 18 residues pruned to eliminate duplicates Z: 19 17.029 2.092 0.825 0.489 0.722 0.389 CB 1.471 19 residues pruned to eliminate duplicates Z: 31 23.382 2.018 0.981 0.439 0.800 0.467 CB 1.421 31 residues pruned to eliminate duplicates Z: 29 29.567 2.108 0.993 0.588 0.893 0.571 CB 1.370 29 residues pruned to eliminate duplicates Z: 25 27.476 2.050 1.095 0.571 0.833 0.583 CB 1.463 25 residues pruned to eliminate duplicates Z: 56 33.868 2.127 0.901 0.490 0.891 0.600 CB 1.281 45 residues pruned to eliminate duplicates Z: 7 2.657 1.866 0.482 0.394 0.500 0.500 CB 0.878 7 residues pruned to eliminate duplicates Z: 20 13.006 2.255 0.828 0.362 0.737 0.526 CB 1.139 20 residues pruned to eliminate duplicates Z: 37 18.681 2.172 0.597 0.414 0.778 0.639 CB 1.263 37 residues pruned to eliminate duplicates Z: 39 23.447 2.171 0.774 0.464 0.842 0.579 CB 1.216 39 residues pruned to eliminate duplicates Z: 28 24.414 2.242 0.963 0.488 0.852 0.704 CB 1.268 28 residues pruned to eliminate duplicates Z: 20 8.317 2.051 0.689 0.216 0.737 0.158 CB 1.044 20 residues pruned to eliminate duplicates Z: 38 27.691 2.190 0.830 0.447 0.892 0.622 CB 1.344 38 residues pruned to eliminate duplicates Z: 38 25.651 2.203 0.817 0.407 0.865 0.514 CB 1.343 38 residues pruned to eliminate duplicates Z: 18 24.039 2.221 0.919 0.593 0.941 0.706 CB 1.330 18 residues pruned to eliminate duplicates Z: 17 24.824 2.270 0.523 0.616 1.000 0.688 CB 1.609 17 residues pruned to eliminate duplicates Z: 22 21.435 2.127 0.962 0.491 0.905 0.619 CB 1.250 22 residues pruned to eliminate duplicates Z: 19 20.759 2.117 0.707 0.511 0.944 0.611 CB 1.418 19 residues pruned to eliminate duplicates Z: 18 17.207 2.112 0.631 0.470 0.882 0.647 CB 1.415 18 residues pruned to eliminate duplicates Z: 19 20.923 2.181 0.740 0.521 0.889 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 22 13.248 2.003 0.451 0.470 0.857 0.524 CB 1.196 22 residues pruned to eliminate duplicates Z: 23 27.075 2.136 0.839 0.611 0.955 0.591 CB 1.385 23 residues pruned to eliminate duplicates Z: 18 21.620 2.214 0.726 0.543 0.941 0.529 CB 1.398 18 residues pruned to eliminate duplicates Z: 23 20.021 2.118 0.571 0.559 0.955 0.591 CB 1.269 23 residues pruned to eliminate duplicates Z: 37 27.291 2.228 0.747 0.444 0.889 0.583 CB 1.393 37 residues pruned to eliminate duplicates Z: 23 21.526 2.047 0.758 0.508 0.864 0.545 CB 1.465 23 residues pruned to eliminate duplicates Z: 19 28.186 2.275 0.909 0.551 0.944 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 23 23.340 1.997 0.859 0.478 0.955 0.545 CB 1.437 23 residues pruned to eliminate duplicates Z: 18 33.825 2.266 1.001 0.648 1.000 0.706 CB 1.577 18 residues pruned to eliminate duplicates Z: 42 27.039 2.008 0.749 0.498 0.927 0.585 CB 1.300 42 residues pruned to eliminate duplicates Z: 19 26.380 2.211 0.883 0.616 0.889 0.500 CB 1.505 19 residues pruned to eliminate duplicates Z: 29 20.553 1.932 0.913 0.454 0.857 0.679 CB 1.285 29 residues pruned to eliminate duplicates Z: 41 30.982 2.069 0.807 0.508 0.950 0.675 CB 1.368 41 residues pruned to eliminate duplicates Z: 41 32.666 2.119 0.812 0.549 0.925 0.725 CB 1.385 41 residues pruned to eliminate duplicates Z: 27 20.547 1.949 0.748 0.445 0.923 0.769 CB 1.355 27 residues pruned to eliminate duplicates Z: 28 17.827 1.889 0.827 0.464 0.852 0.741 CB 1.209 28 residues pruned to eliminate duplicates Z: 23 15.718 1.898 0.662 0.486 0.864 0.636 CB 1.248 23 residues pruned to eliminate duplicates Z: 35 18.066 1.931 0.632 0.450 0.853 0.618 CB 1.213 35 residues pruned to eliminate duplicates Z: 23 13.284 1.897 0.557 0.446 0.909 0.727 CB 1.115 23 residues pruned to eliminate duplicates Z: 41 27.767 1.993 0.701 0.498 0.950 0.600 CB 1.366 41 residues pruned to eliminate duplicates Z: 21 20.739 1.962 0.964 0.488 1.000 0.750 CB 1.218 21 residues pruned to eliminate duplicates Z: 42 29.036 2.011 0.767 0.504 0.976 0.585 CB 1.302 42 residues pruned to eliminate duplicates Z: 31 18.749 1.992 0.829 0.372 0.833 0.533 CB 1.292 31 residues pruned to eliminate duplicates Z: 57 32.160 2.098 0.700 0.428 0.875 0.500 CB 1.484 57 residues pruned to eliminate duplicates Z: 28 16.290 1.913 0.658 0.400 0.778 0.481 CB 1.412 28 residues pruned to eliminate duplicates Z: 50 34.753 2.144 0.691 0.457 0.898 0.531 CB 1.594 50 residues pruned to eliminate duplicates Z: 28 18.586 2.104 0.545 0.490 0.778 0.630 CB 1.429 28 residues pruned to eliminate duplicates Z: 24 18.493 2.062 0.731 0.501 0.826 0.652 CB 1.307 24 residues pruned to eliminate duplicates Z: 21 16.087 2.049 0.657 0.496 0.750 0.600 CA 1.419 21 residues pruned to eliminate duplicates Z: 43 39.271 2.215 0.912 0.514 0.905 0.667 CB 1.559 43 residues pruned to eliminate duplicates Z: 44 31.992 2.197 0.697 0.504 0.860 0.581 CB 1.514 44 residues pruned to eliminate duplicates Z: 41 32.938 2.195 0.804 0.524 0.850 0.575 CB 1.511 41 residues pruned to eliminate duplicates Z: 41 32.650 2.200 0.758 0.492 0.850 0.600 CB 1.583 41 residues pruned to eliminate duplicates Z: 9 4.715 1.935 0.597 0.185 0.500 0.125 CA 1.575 9 residues pruned to eliminate duplicates Z: 17 16.638 2.057 0.825 0.550 0.750 0.562 CB 1.406 17 residues pruned to eliminate duplicates Z: 31 22.741 2.068 0.742 0.493 0.800 0.567 CA 1.451 31 residues pruned to eliminate duplicates Z: 20 19.323 2.216 0.667 0.514 0.842 0.526 CB 1.405 20 residues pruned to eliminate duplicates Z: 20 23.321 2.205 0.881 0.571 0.842 0.737 CB 1.430 20 residues pruned to eliminate duplicates Z: 23 18.964 2.140 0.559 0.512 0.864 0.591 CB 1.386 23 residues pruned to eliminate duplicates Z: 24 25.652 2.105 0.767 0.608 0.870 0.696 CB 1.493 24 residues pruned to eliminate duplicates Z: 39 31.018 2.201 0.708 0.519 0.895 0.579 CB 1.468 39 residues pruned to eliminate duplicates Z: 29 24.234 2.235 0.719 0.496 0.821 0.500 CB 1.457 29 residues pruned to eliminate duplicates Z: 25 21.709 2.186 0.529 0.455 0.917 0.458 CA 1.514 25 residues pruned to eliminate duplicates Z: 25 23.567 2.212 0.639 0.514 0.875 0.625 CB 1.496 25 residues pruned to eliminate duplicates Z: 28 19.140 2.112 0.456 0.453 0.963 0.444 CB 1.305 28 residues pruned to eliminate duplicates Z: 19 17.289 2.150 0.528 0.454 1.000 0.500 CB 1.299 19 residues pruned to eliminate duplicates Z: 25 24.475 2.205 0.557 0.514 0.917 0.625 CA 1.566 25 residues pruned to eliminate duplicates Z: 40 29.151 2.160 0.579 0.499 0.923 0.564 CB 1.484 40 residues pruned to eliminate duplicates Z: 33 25.502 2.189 0.643 0.479 0.875 0.562 CB 1.464 33 residues pruned to eliminate duplicates Z: 31 23.563 2.144 0.661 0.470 0.867 0.567 CB 1.438 31 residues pruned to eliminate duplicates Z: 27 23.185 2.139 0.806 0.422 0.808 0.462 CB 1.581 27 residues pruned to eliminate duplicates Z: 34 24.444 2.217 0.547 0.474 0.848 0.485 CB 1.502 34 residues pruned to eliminate duplicates Z: 19 20.174 2.201 0.641 0.481 0.889 0.389 CB 1.510 19 residues pruned to eliminate duplicates Z: 11 9.262 2.062 0.492 0.438 0.800 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 29 24.015 2.174 0.915 0.489 0.786 0.571 CB 1.402 29 residues pruned to eliminate duplicates Z: 24 17.738 2.202 0.570 0.391 0.826 0.478 CB 1.453 24 residues pruned to eliminate duplicates Z: 39 21.794 2.002 0.669 0.419 0.842 0.553 CB 1.367 46 residues pruned to eliminate duplicates Z: 18 24.754 2.214 1.070 0.598 0.824 0.529 CB 1.448 18 residues pruned to eliminate duplicates Z: 26 29.726 2.120 1.132 0.569 0.920 0.560 CB 1.337 27 residues pruned to eliminate duplicates Z: 6 5.433 1.512 0.913 0.402 1.000 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 13 11.890 2.200 0.930 0.404 0.667 0.500 CB 1.341 13 residues pruned to eliminate duplicates Z: 15 20.213 2.248 0.739 0.522 0.857 0.643 CB 1.577 15 residues pruned to eliminate duplicates 216 residues left after pruning, divided into chains as follows: A: 63 B: 30 C: 25 D: 30 E: 68 CC for partial structure against native data = 38.37 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.445, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1337 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 25.107 2.146 0.987 0.527 0.818 0.682 CB 1.495 B: 21 15.579 2.121 0.446 0.497 0.950 0.550 CB 1.200 C: 12 15.440 2.244 0.840 0.471 0.727 0.545 CB 1.598 D: 27 22.155 2.156 0.937 0.478 0.769 0.615 CB 1.382 15 residues pruned to eliminate duplicates E: 24 15.006 1.896 0.709 0.472 0.870 0.739 CB 1.142 F: 45 26.451 2.054 0.812 0.497 0.864 0.636 CB 1.244 10 residues pruned to eliminate duplicates G: 19 22.831 2.113 0.821 0.639 0.889 0.611 CB 1.380 H: 25 18.364 2.059 0.597 0.450 0.875 0.458 CB 1.371 21 residues pruned to eliminate duplicates I: 34 18.864 1.953 0.473 0.483 0.939 0.606 CB 1.236 J: 20 20.505 2.140 0.747 0.553 0.842 0.632 CB 1.419 25 residues pruned to eliminate duplicates K: 11 16.603 2.145 0.959 0.620 0.800 0.700 CB 1.395 11 residues pruned to eliminate duplicates L: 17 23.470 2.186 0.977 0.528 0.875 0.562 CB 1.510 11 residues pruned to eliminate duplicates M: 37 28.870 2.051 0.636 0.594 0.972 0.750 CB 1.348 32 residues pruned to eliminate duplicates N: 27 24.668 2.147 0.850 0.492 0.846 0.654 CB 1.451 27 residues pruned to eliminate duplicates O: 27 19.098 2.101 0.584 0.453 0.808 0.538 CB 1.461 20 residues pruned to eliminate duplicates P: 30 24.183 2.026 0.720 0.526 0.966 0.793 CB 1.302 30 residues pruned to eliminate duplicates Q: 23 32.456 2.197 1.216 0.586 0.864 0.682 CB 1.515 23 residues pruned to eliminate duplicates R: 36 28.152 2.160 0.765 0.430 0.857 0.429 CA 1.566 48 residues pruned to eliminate duplicates S: 14 19.221 2.032 1.446 0.506 0.692 0.615 CA 1.541 14 residues pruned to eliminate duplicates T: 36 27.360 2.102 0.614 0.531 0.914 0.571 CB 1.446 36 residues pruned to eliminate duplicates U: 10 26.576 2.308 1.136 0.614 0.889 0.556 CB 1.816 10 residues pruned to eliminate duplicates V: 43 28.132 2.073 1.000 0.483 0.810 0.571 CB 1.315 43 residues pruned to eliminate duplicates W: 16 15.083 1.976 1.059 0.425 0.733 0.467 CB 1.411 16 residues pruned to eliminate duplicates X: 11 17.425 1.978 0.604 0.691 1.000 0.800 CB 1.458 11 residues pruned to eliminate duplicates Y: 18 12.191 1.732 0.793 0.345 0.824 0.647 CB 1.368 18 residues pruned to eliminate duplicates Z: 9 11.417 1.904 0.828 0.525 0.750 0.625 CB 1.508 Z: 33 21.548 1.985 0.591 0.522 0.906 0.688 CB 1.302 33 residues pruned to eliminate duplicates Z: 9 15.048 1.939 1.474 0.529 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 19 20.975 2.140 0.719 0.541 0.889 0.611 CB 1.452 19 residues pruned to eliminate duplicates Z: 28 21.436 2.118 0.639 0.473 0.889 0.556 CB 1.375 Z: 23 18.816 2.010 0.687 0.476 1.000 0.773 CB 1.212 23 residues pruned to eliminate duplicates Z: 21 19.120 1.997 0.608 0.598 1.000 0.700 CB 1.212 21 residues pruned to eliminate duplicates Z: 39 28.776 2.166 0.758 0.496 0.895 0.579 CB 1.375 35 residues pruned to eliminate duplicates Z: 8 14.841 2.014 0.883 0.649 0.857 0.857 CA 1.502 8 residues pruned to eliminate duplicates Z: 23 17.999 1.890 0.600 0.525 1.000 0.773 CB 1.238 24 residues pruned to eliminate duplicates Z: 19 26.872 2.167 0.737 0.593 1.000 0.556 CB 1.539 19 residues pruned to eliminate duplicates Z: 24 17.199 1.886 0.652 0.507 0.957 0.652 CB 1.195 25 residues pruned to eliminate duplicates Z: 24 13.373 1.879 0.675 0.429 0.826 0.609 CB 1.154 24 residues pruned to eliminate duplicates Z: 27 24.042 2.165 0.612 0.532 0.885 0.577 CB 1.480 27 residues pruned to eliminate duplicates Z: 38 28.652 2.165 0.760 0.510 0.892 0.730 CB 1.372 20 residues pruned to eliminate duplicates Z: 12 19.764 2.240 1.316 0.586 0.727 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 14 9.173 1.888 0.833 0.300 0.692 0.385 CA 1.327 14 residues pruned to eliminate duplicates Z: 20 26.212 2.167 0.815 0.579 1.000 0.579 CB 1.417 18 residues pruned to eliminate duplicates Z: 23 17.928 1.974 0.668 0.503 0.955 0.818 CB 1.212 23 residues pruned to eliminate duplicates Z: 23 23.490 2.093 0.579 0.601 0.955 0.682 CB 1.441 32 residues pruned to eliminate duplicates Z: 18 16.197 2.256 0.504 0.377 0.882 0.529 CB 1.496 18 residues pruned to eliminate duplicates Z: 20 11.678 1.936 0.600 0.400 0.789 0.474 CB 1.217 20 residues pruned to eliminate duplicates Z: 10 14.440 1.980 0.801 0.654 0.778 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 16 15.008 2.026 0.551 0.411 0.933 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 20 15.574 2.142 0.487 0.410 0.895 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 37 23.417 2.080 0.622 0.501 0.833 0.528 CB 1.386 39 residues pruned to eliminate duplicates Z: 27 23.807 2.171 0.895 0.447 0.808 0.500 CB 1.485 27 residues pruned to eliminate duplicates Z: 58 30.171 2.080 0.791 0.459 0.912 0.596 CB 1.226 58 residues pruned to eliminate duplicates Z: 37 28.499 2.214 0.752 0.511 0.889 0.667 CB 1.362 37 residues pruned to eliminate duplicates Z: 26 32.136 2.237 1.146 0.609 0.840 0.640 CB 1.438 26 residues pruned to eliminate duplicates Z: 37 21.335 1.981 0.675 0.435 0.889 0.500 CB 1.289 37 residues pruned to eliminate duplicates Z: 26 20.385 2.070 0.703 0.455 0.880 0.600 CB 1.376 26 residues pruned to eliminate duplicates Z: 27 21.886 2.117 0.647 0.476 0.923 0.500 CB 1.367 27 residues pruned to eliminate duplicates Z: 18 14.122 2.129 0.433 0.428 0.882 0.588 CB 1.371 18 residues pruned to eliminate duplicates Z: 22 22.813 2.023 0.931 0.563 0.857 0.571 CB 1.398 22 residues pruned to eliminate duplicates Z: 29 15.298 2.049 0.382 0.457 0.821 0.607 CB 1.298 29 residues pruned to eliminate duplicates Z: 9 10.286 1.812 0.649 0.458 0.875 0.500 CA 1.452 9 residues pruned to eliminate duplicates Z: 23 19.985 2.155 0.645 0.488 0.864 0.591 CB 1.409 23 residues pruned to eliminate duplicates Z: 10 2.744 1.722 -0.019 0.307 0.667 0.333 CB 1.006 Z: 27 21.382 2.011 0.732 0.622 0.885 0.654 CB 1.214 27 residues pruned to eliminate duplicates Z: 23 26.547 2.126 0.758 0.578 0.955 0.727 CB 1.471 23 residues pruned to eliminate duplicates Z: 8 5.512 1.706 0.616 0.438 0.714 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 21 19.207 2.071 0.719 0.506 0.900 0.650 CB 1.333 21 residues pruned to eliminate duplicates Z: 8 4.082 1.528 0.059 0.453 0.857 0.429 CB 1.167 Z: 39 27.341 2.175 0.811 0.472 0.895 0.632 CB 1.295 39 residues pruned to eliminate duplicates Z: 21 17.322 1.973 0.643 0.529 0.950 0.700 CB 1.223 22 residues pruned to eliminate duplicates Z: 40 26.877 2.023 0.742 0.559 0.949 0.718 CB 1.216 40 residues pruned to eliminate duplicates Z: 22 16.842 1.896 0.591 0.499 1.000 0.714 CB 1.219 22 residues pruned to eliminate duplicates Z: 29 15.564 2.039 0.396 0.412 0.857 0.536 CB 1.321 28 residues pruned to eliminate duplicates Z: 19 14.933 1.984 0.459 0.561 0.833 0.500 CB 1.375 19 residues pruned to eliminate duplicates Z: 14 6.555 1.685 0.530 0.393 0.615 0.462 CB 1.282 13 residues pruned to eliminate duplicates Z: 20 21.781 2.112 0.758 0.541 0.842 0.684 CB 1.535 20 residues pruned to eliminate duplicates Z: 9 15.365 2.190 0.623 0.441 1.000 0.625 CA 1.623 9 residues pruned to eliminate duplicates Z: 29 23.942 2.151 0.723 0.521 0.857 0.607 CB 1.395 25 residues pruned to eliminate duplicates Z: 21 16.167 2.020 0.543 0.552 0.950 0.700 CB 1.161 21 residues pruned to eliminate duplicates Z: 51 36.843 2.121 0.880 0.560 0.860 0.640 CB 1.434 34 residues pruned to eliminate duplicates Z: 47 42.243 2.243 0.966 0.555 0.891 0.630 CB 1.503 32 residues pruned to eliminate duplicates Z: 14 15.858 2.054 0.779 0.499 0.846 0.692 CB 1.424 14 residues pruned to eliminate duplicates Z: 29 18.518 1.938 0.637 0.535 0.893 0.750 CB 1.194 29 residues pruned to eliminate duplicates Z: 45 38.166 2.192 0.788 0.543 0.909 0.659 CB 1.549 44 residues pruned to eliminate duplicates Z: 22 23.504 2.064 0.806 0.615 1.000 0.857 CB 1.234 22 residues pruned to eliminate duplicates Z: 14 18.192 2.026 0.986 0.480 0.846 0.692 CB 1.512 14 residues pruned to eliminate duplicates Z: 13 20.921 2.047 1.344 0.739 0.833 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 28 20.473 2.180 0.823 0.436 0.778 0.556 CB 1.363 28 residues pruned to eliminate duplicates Z: 40 24.383 2.169 0.700 0.410 0.897 0.615 CB 1.296 40 residues pruned to eliminate duplicates Z: 7 6.014 1.520 0.572 0.525 0.833 0.667 O 1.203 Z: 6 2.293 1.596 0.409 0.325 0.600 0.600 CB 0.921 Z: 28 16.451 2.086 0.412 0.458 0.852 0.556 CB 1.317 28 residues pruned to eliminate duplicates Z: 20 14.102 2.018 0.597 0.413 0.842 0.526 CB 1.306 20 residues pruned to eliminate duplicates Z: 7 10.213 2.073 1.096 0.511 0.667 0.667 N 1.423 7 residues pruned to eliminate duplicates Z: 7 3.750 1.797 -0.238 0.518 1.000 0.833 CB 1.097 Z: 23 13.716 1.951 0.619 0.443 0.727 0.591 CB 1.350 23 residues pruned to eliminate duplicates Z: 9 6.003 1.730 0.662 0.430 0.750 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 21 13.052 1.915 0.679 0.417 0.900 0.750 CB 1.100 21 residues pruned to eliminate duplicates Z: 8 7.775 1.849 0.434 0.382 1.000 0.571 CA 1.257 8 residues pruned to eliminate duplicates Z: 58 24.788 2.021 0.563 0.433 0.895 0.649 CB 1.245 58 residues pruned to eliminate duplicates Z: 40 36.486 2.223 0.903 0.538 0.846 0.590 CB 1.572 40 residues pruned to eliminate duplicates Z: 6 11.919 1.849 0.914 0.767 0.800 0.800 CA 1.486 6 residues pruned to eliminate duplicates Z: 8 19.795 2.116 1.071 0.733 1.000 1.000 CB 1.385 8 residues pruned to eliminate duplicates Z: 18 14.907 2.133 0.545 0.438 0.824 0.588 CB 1.421 18 residues pruned to eliminate duplicates Z: 7 7.745 1.988 0.073 0.668 0.833 0.833 CB 1.523 9 residues pruned to eliminate duplicates Z: 26 17.871 2.008 0.490 0.487 0.920 0.680 CB 1.315 26 residues pruned to eliminate duplicates Z: 16 9.622 1.797 0.494 0.543 0.933 0.733 CB 0.951 16 residues pruned to eliminate duplicates Z: 20 13.434 2.092 0.447 0.366 0.895 0.684 CB 1.314 20 residues pruned to eliminate duplicates Z: 16 13.363 1.954 0.835 0.466 0.667 0.600 CB 1.494 16 residues pruned to eliminate duplicates Z: 21 21.709 2.011 0.690 0.614 1.000 0.800 CB 1.282 21 residues pruned to eliminate duplicates Z: 24 16.570 1.893 0.725 0.484 1.000 0.826 CB 1.076 24 residues pruned to eliminate duplicates Z: 8 7.173 1.691 0.415 0.521 1.000 0.429 CB 1.109 Z: 20 13.011 1.995 0.413 0.424 0.842 0.526 CB 1.361 20 residues pruned to eliminate duplicates Z: 6 8.352 1.845 0.596 0.754 0.800 0.800 N 1.265 Z: 16 9.232 2.248 0.746 0.193 0.733 0.533 CB 1.195 16 residues pruned to eliminate duplicates Z: 22 21.589 1.977 0.684 0.635 1.000 0.714 CB 1.246 22 residues pruned to eliminate duplicates Z: 9 5.088 1.790 0.064 0.610 0.875 0.625 CB 0.973 7 residues pruned to eliminate duplicates Z: 8 3.860 1.691 0.222 0.426 0.571 0.571 C 1.334 8 residues pruned to eliminate duplicates Z: 19 24.729 2.100 0.685 0.582 1.000 0.611 CB 1.523 19 residues pruned to eliminate duplicates Z: 7 14.509 1.820 1.128 0.714 0.833 0.833 N 1.512 7 residues pruned to eliminate duplicates Z: 20 12.899 2.066 0.313 0.416 0.842 0.579 CB 1.414 19 residues pruned to eliminate duplicates Z: 33 24.452 1.974 0.805 0.561 0.875 0.625 CB 1.308 33 residues pruned to eliminate duplicates Z: 11 23.558 2.216 1.067 0.728 1.000 0.700 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 7.390 1.685 0.472 0.438 0.700 0.600 O 1.434 11 residues pruned to eliminate duplicates Z: 41 21.837 2.059 0.751 0.446 0.825 0.500 CB 1.227 41 residues pruned to eliminate duplicates Z: 26 21.091 2.015 0.816 0.446 0.840 0.600 CB 1.450 26 residues pruned to eliminate duplicates Z: 26 29.403 2.155 1.180 0.508 0.800 0.480 CB 1.552 13 residues pruned to eliminate duplicates Z: 22 13.114 1.835 0.703 0.495 0.905 0.762 CB 1.017 22 residues pruned to eliminate duplicates Z: 22 25.155 2.040 0.824 0.668 1.000 0.905 CB 1.263 22 residues pruned to eliminate duplicates Z: 11 8.931 1.847 0.636 0.582 0.900 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 11 12.400 1.953 0.667 0.473 0.800 0.600 CA 1.546 11 residues pruned to eliminate duplicates Z: 8 3.020 1.689 -0.183 0.577 0.857 0.714 CB 0.896 8 residues pruned to eliminate duplicates Z: 8 2.358 1.721 -0.360 0.558 0.714 0.714 CB 1.071 8 residues pruned to eliminate duplicates Z: 8 3.312 1.860 0.035 0.426 0.714 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 21 14.733 1.900 0.524 0.577 0.950 0.800 CB 1.112 21 residues pruned to eliminate duplicates Z: 20 19.198 1.966 0.733 0.535 0.895 0.684 CB 1.396 20 residues pruned to eliminate duplicates Z: 10 27.436 2.328 1.096 0.692 1.000 0.778 CB 1.573 9 residues pruned to eliminate duplicates Z: 18 7.796 1.685 0.483 0.366 0.706 0.294 CB 1.238 18 residues pruned to eliminate duplicates Z: 6 8.864 1.643 0.546 0.785 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 4.736 1.526 0.694 0.552 0.800 0.800 CA 0.973 Z: 20 12.544 2.008 0.310 0.410 0.895 0.526 CB 1.343 20 residues pruned to eliminate duplicates Z: 6 7.862 1.895 0.547 0.441 0.800 0.400 N 1.595 6 residues pruned to eliminate duplicates Z: 20 15.704 1.936 0.841 0.591 0.789 0.579 CB 1.173 5 residues pruned to eliminate duplicates Z: 21 17.079 2.140 0.523 0.501 0.850 0.600 CB 1.376 21 residues pruned to eliminate duplicates Z: 17 8.556 1.833 0.323 0.486 0.875 0.688 CB 1.022 17 residues pruned to eliminate duplicates Z: 10 12.047 1.935 0.469 0.528 0.889 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 21 18.910 2.103 0.717 0.482 0.800 0.650 CA 1.492 21 residues pruned to eliminate duplicates Z: 6 3.785 1.698 0.049 0.467 1.000 0.400 C 0.982 Z: 6 3.357 1.406 0.361 0.624 0.800 0.600 CB 0.873 6 residues pruned to eliminate duplicates 6 1.820 1.892 -0.297 0.240 0.800 0.200 CB 1.034 ? Z: 8 6.058 1.586 0.805 0.626 0.714 0.714 CB 0.995 Z: 25 16.608 1.918 0.638 0.529 0.917 0.792 CB 1.144 25 residues pruned to eliminate duplicates Z: 7 4.442 1.665 -0.083 0.613 1.000 1.000 CB 1.067 Z: 29 21.231 2.157 0.706 0.459 0.893 0.679 CB 1.273 31 residues pruned to eliminate duplicates Z: 6 9.506 1.927 0.539 0.791 1.000 0.800 CB 1.110 5 residues pruned to eliminate duplicates Z: 27 18.990 2.075 0.537 0.453 0.923 0.538 CB 1.327 28 residues pruned to eliminate duplicates Z: 15 8.675 1.948 0.272 0.405 0.786 0.429 CB 1.316 15 residues pruned to eliminate duplicates Z: 10 4.911 1.387 0.830 0.459 0.778 0.667 CB 0.865 6 residues pruned to eliminate duplicates Z: 6 15.027 2.085 0.792 0.745 1.000 1.000 CA 1.445 6 residues pruned to eliminate duplicates Z: 28 21.629 2.096 0.609 0.521 0.889 0.630 CB 1.360 28 residues pruned to eliminate duplicates Z: 6 8.719 2.008 0.586 0.677 0.800 0.600 C 1.300 6 residues pruned to eliminate duplicates 6 1.428 1.718 -0.270 0.472 0.800 0.600 CB 0.654 ? Z: 20 19.146 2.136 0.909 0.393 0.895 0.737 CB 1.349 20 residues pruned to eliminate duplicates Z: 10 7.732 1.783 0.645 0.419 0.667 0.556 N 1.434 10 residues pruned to eliminate duplicates Z: 24 19.726 1.938 0.696 0.508 0.957 0.826 CB 1.297 24 residues pruned to eliminate duplicates Z: 6 6.066 1.604 0.417 0.670 0.800 0.800 CB 1.275 6 residues pruned to eliminate duplicates Z: 15 6.992 1.656 0.224 0.462 0.714 0.500 CB 1.342 15 residues pruned to eliminate duplicates Z: 30 21.866 2.033 0.613 0.554 0.897 0.724 CB 1.310 30 residues pruned to eliminate duplicates Z: 40 22.756 2.115 0.623 0.353 0.897 0.538 CB 1.386 40 residues pruned to eliminate duplicates Z: 8 4.617 1.788 -0.208 0.598 0.857 0.571 CB 1.310 Z: 6 5.472 1.719 0.141 0.559 0.800 0.400 C 1.473 8 residues pruned to eliminate duplicates Z: 13 19.950 2.170 0.815 0.548 0.833 0.667 CB 1.674 13 residues pruned to eliminate duplicates Z: 14 8.216 1.679 0.312 0.710 0.846 0.769 CB 1.010 Z: 23 19.757 1.895 0.966 0.551 0.955 0.682 CB 1.128 22 residues pruned to eliminate duplicates Z: 9 9.203 1.939 0.484 0.499 1.000 0.500 CB 1.133 16 residues pruned to eliminate duplicates Z: 18 24.366 2.045 1.247 0.535 0.882 0.529 CB 1.408 18 residues pruned to eliminate duplicates Z: 19 20.415 1.951 0.645 0.658 1.000 0.778 CB 1.294 19 residues pruned to eliminate duplicates Z: 37 15.865 1.968 0.520 0.427 0.833 0.472 CB 1.145 37 residues pruned to eliminate duplicates Z: 26 11.049 1.813 0.783 0.266 0.840 0.440 CB 1.063 26 residues pruned to eliminate duplicates Z: 21 17.380 2.007 0.575 0.451 0.950 0.600 CB 1.362 21 residues pruned to eliminate duplicates Z: 33 30.307 2.210 0.642 0.522 0.969 0.562 CB 1.492 33 residues pruned to eliminate duplicates Z: 19 13.651 1.841 0.741 0.362 0.833 0.389 CB 1.397 21 residues pruned to eliminate duplicates Z: 12 32.419 2.224 0.958 0.775 1.000 0.636 CA 1.760 12 residues pruned to eliminate duplicates Z: 9 16.782 2.098 0.952 0.523 0.875 0.625 CB 1.618 9 residues pruned to eliminate duplicates Z: 24 21.239 2.055 0.830 0.520 0.870 0.652 CB 1.328 24 residues pruned to eliminate duplicates Z: 19 23.879 2.100 0.684 0.584 0.944 0.667 CB 1.556 19 residues pruned to eliminate duplicates Z: 9 7.631 1.692 0.617 0.629 0.750 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 18 17.998 1.964 0.862 0.539 0.765 0.647 CA 1.504 18 residues pruned to eliminate duplicates Z: 12 5.757 1.756 0.066 0.445 0.818 0.455 CB 1.198 Z: 8 5.388 1.667 0.013 0.603 0.857 0.714 CB 1.276 Z: 7 8.688 1.665 0.979 0.670 0.833 0.667 CA 1.104 7 residues pruned to eliminate duplicates Z: 23 20.933 2.119 0.728 0.536 0.818 0.636 CB 1.437 23 residues pruned to eliminate duplicates Z: 18 19.662 2.125 0.652 0.543 0.941 0.706 CB 1.384 18 residues pruned to eliminate duplicates Z: 12 6.390 1.760 0.503 0.339 0.727 0.364 CB 1.194 10 residues pruned to eliminate duplicates Z: 22 18.503 2.012 0.728 0.512 0.952 0.762 CB 1.204 22 residues pruned to eliminate duplicates Z: 13 8.132 1.656 0.382 0.567 0.833 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 6 5.222 1.575 1.050 0.361 0.800 0.400 CB 1.049 Z: 22 19.406 1.939 0.849 0.560 0.952 0.857 CB 1.170 22 residues pruned to eliminate duplicates Z: 63 37.712 2.104 0.742 0.505 0.919 0.629 CB 1.415 63 residues pruned to eliminate duplicates Z: 17 18.615 1.954 0.845 0.606 0.938 0.688 CB 1.245 17 residues pruned to eliminate duplicates 7 1.417 1.434 0.069 0.567 1.000 0.667 CB 0.354 ? Z: 6 4.237 1.880 0.559 0.295 0.800 0.400 CB 1.016 6 residues pruned to eliminate duplicates Z: 8 4.299 1.834 0.489 0.236 0.571 0.571 CB 1.414 8 residues pruned to eliminate duplicates Z: 28 20.873 2.111 0.627 0.451 0.852 0.556 CB 1.444 41 residues pruned to eliminate duplicates Z: 24 16.217 1.834 0.617 0.458 1.000 0.696 CB 1.190 24 residues pruned to eliminate duplicates Z: 6 3.289 1.473 -0.203 0.583 1.000 0.600 O 1.157 Z: 15 7.639 1.784 0.093 0.460 0.929 0.571 CB 1.174 6 1.592 1.233 0.103 0.400 0.800 0.800 CA 0.727 ? Z: 6 7.759 1.691 0.900 0.496 0.800 0.800 CB 1.355 6 residues pruned to eliminate duplicates Z: 15 12.108 1.735 1.094 0.471 0.714 0.571 CB 1.284 15 residues pruned to eliminate duplicates Z: 41 24.924 2.035 0.473 0.552 0.900 0.550 CB 1.388 41 residues pruned to eliminate duplicates Z: 23 17.384 1.894 0.736 0.512 0.955 0.773 CB 1.167 23 residues pruned to eliminate duplicates Z: 6 2.162 1.668 0.145 0.304 0.600 0.600 CB 1.050 Z: 21 10.995 1.783 0.471 0.389 0.900 0.600 CB 1.171 21 residues pruned to eliminate duplicates Z: 9 2.066 1.307 0.309 0.421 0.875 0.500 CB 0.530 Z: 9 5.892 1.654 0.075 0.660 1.000 0.625 CB 1.010 Z: 8 5.797 1.364 0.547 0.567 1.000 0.714 CB 0.973 Z: 85 39.936 2.079 0.724 0.499 0.917 0.619 CB 1.327 85 residues pruned to eliminate duplicates Z: 12 11.287 1.908 0.610 0.555 1.000 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 17 8.207 1.727 0.321 0.402 0.938 0.688 CB 1.063 17 residues pruned to eliminate duplicates Z: 27 12.456 1.841 0.400 0.408 0.885 0.538 CB 1.180 27 residues pruned to eliminate duplicates Z: 17 21.290 2.100 0.683 0.496 1.000 0.688 CB 1.511 17 residues pruned to eliminate duplicates Z: 9 8.039 1.998 -0.088 0.756 0.875 0.625 CB 1.419 7 residues pruned to eliminate duplicates Z: 20 19.701 1.939 1.216 0.517 0.842 0.579 CB 1.228 20 residues pruned to eliminate duplicates Z: 16 16.428 2.110 0.788 0.356 0.867 0.400 CB 1.516 16 residues pruned to eliminate duplicates Z: 16 7.778 1.711 0.082 0.523 0.933 0.667 N 1.137 15 residues pruned to eliminate duplicates Z: 15 18.225 2.160 0.839 0.527 0.857 0.643 CB 1.392 15 residues pruned to eliminate duplicates Z: 10 4.204 1.756 -0.040 0.525 0.778 0.556 CB 1.043 10 residues pruned to eliminate duplicates Z: 7 2.777 1.524 0.031 0.526 1.000 0.500 CB 0.704 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 13.186 2.054 0.456 0.359 0.857 0.476 CB 1.307 20 residues pruned to eliminate duplicates Z: 6 6.673 1.745 0.694 0.488 1.000 0.800 CA 1.022 Z: 6 3.314 1.585 0.550 0.368 0.600 0.400 CA 1.158 6 residues pruned to eliminate duplicates Z: 19 15.662 2.242 0.541 0.360 0.889 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 22 12.007 2.051 0.419 0.321 0.810 0.476 CB 1.354 22 residues pruned to eliminate duplicates Z: 26 19.773 2.168 0.562 0.482 0.880 0.640 CB 1.351 26 residues pruned to eliminate duplicates Z: 9 2.673 1.800 0.122 0.156 0.750 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 7 3.324 1.923 0.027 0.211 0.833 0.167 CB 1.160 7 residues pruned to eliminate duplicates Z: 15 9.838 2.001 0.494 0.383 0.786 0.214 CB 1.267 15 residues pruned to eliminate duplicates Z: 28 21.079 2.106 0.519 0.497 0.926 0.481 CB 1.374 28 residues pruned to eliminate duplicates Z: 27 22.177 2.150 0.632 0.475 0.885 0.538 CB 1.438 27 residues pruned to eliminate duplicates Z: 28 18.105 2.084 0.490 0.482 0.889 0.556 CB 1.286 28 residues pruned to eliminate duplicates Z: 10 11.236 1.946 0.400 0.642 0.889 0.444 CB 1.355 10 residues pruned to eliminate duplicates Z: 27 21.454 2.150 0.678 0.479 0.885 0.500 CB 1.347 27 residues pruned to eliminate duplicates Z: 19 19.999 1.941 0.822 0.632 0.833 0.611 CB 1.414 19 residues pruned to eliminate duplicates Z: 29 17.654 2.077 0.534 0.433 0.857 0.500 CB 1.309 29 residues pruned to eliminate duplicates Z: 29 18.493 2.087 0.577 0.459 0.821 0.500 CB 1.347 29 residues pruned to eliminate duplicates Z: 30 16.310 2.029 0.548 0.433 0.793 0.552 CB 1.304 30 residues pruned to eliminate duplicates Z: 30 15.481 2.010 0.594 0.442 0.759 0.517 CB 1.256 30 residues pruned to eliminate duplicates Z: 19 15.081 1.920 0.656 0.578 0.722 0.556 CB 1.436 19 residues pruned to eliminate duplicates Z: 21 12.442 1.807 0.353 0.557 0.850 0.500 CB 1.267 21 residues pruned to eliminate duplicates Z: 18 17.894 1.865 0.716 0.554 0.882 0.471 CB 1.459 18 residues pruned to eliminate duplicates Z: 11 11.710 1.921 0.509 0.568 0.800 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 33 20.001 2.003 0.593 0.478 0.938 0.719 CB 1.209 33 residues pruned to eliminate duplicates Z: 10 10.137 1.992 0.528 0.522 0.778 0.667 CB 1.396 10 residues pruned to eliminate duplicates Z: 11 14.933 2.040 0.472 0.516 0.900 0.600 CB 1.719 11 residues pruned to eliminate duplicates Z: 7 6.583 1.951 0.572 0.441 0.667 0.500 N 1.397 7 residues pruned to eliminate duplicates Z: 10 15.793 2.083 0.465 0.588 0.889 0.556 CB 1.784 10 residues pruned to eliminate duplicates Z: 28 16.421 1.983 0.555 0.435 0.926 0.667 CB 1.185 28 residues pruned to eliminate duplicates Z: 40 18.069 1.901 0.610 0.364 0.872 0.564 CB 1.256 40 residues pruned to eliminate duplicates Z: 38 15.127 1.885 0.470 0.361 0.865 0.595 CB 1.206 38 residues pruned to eliminate duplicates Z: 24 15.549 1.951 0.630 0.415 0.957 0.696 CB 1.165 24 residues pruned to eliminate duplicates Z: 23 18.764 1.975 0.628 0.525 0.955 0.818 CB 1.272 23 residues pruned to eliminate duplicates Z: 27 15.604 1.904 0.528 0.479 0.885 0.769 CB 1.214 27 residues pruned to eliminate duplicates Z: 23 17.936 2.006 0.602 0.519 0.955 0.773 CB 1.223 23 residues pruned to eliminate duplicates Z: 12 13.717 1.821 0.452 0.600 1.000 0.818 CB 1.422 12 residues pruned to eliminate duplicates Z: 39 23.722 1.988 0.639 0.443 0.947 0.684 CB 1.323 39 residues pruned to eliminate duplicates Z: 26 18.037 1.987 0.620 0.508 0.960 0.800 CB 1.158 26 residues pruned to eliminate duplicates Z: 22 18.957 2.038 0.629 0.482 1.000 0.762 CB 1.269 22 residues pruned to eliminate duplicates Z: 37 23.167 2.056 0.622 0.430 0.944 0.667 CB 1.318 37 residues pruned to eliminate duplicates Z: 22 19.647 2.049 0.726 0.511 1.000 0.810 CB 1.199 22 residues pruned to eliminate duplicates Z: 24 19.426 1.984 0.681 0.497 0.957 0.739 CB 1.273 24 residues pruned to eliminate duplicates Z: 31 20.132 2.015 0.784 0.416 0.900 0.633 CB 1.241 31 residues pruned to eliminate duplicates Z: 40 25.508 1.987 0.610 0.479 0.923 0.718 CB 1.413 40 residues pruned to eliminate duplicates Z: 51 28.325 2.051 0.696 0.479 0.900 0.700 CB 1.307 51 residues pruned to eliminate duplicates Z: 23 20.874 2.037 0.760 0.520 1.000 0.773 CB 1.217 23 residues pruned to eliminate duplicates Z: 22 21.255 2.052 0.713 0.559 1.000 0.762 CB 1.246 22 residues pruned to eliminate duplicates Z: 23 22.802 2.023 0.786 0.606 1.000 0.818 CB 1.216 23 residues pruned to eliminate duplicates Z: 36 18.046 1.878 0.704 0.450 0.886 0.629 CB 1.133 36 residues pruned to eliminate duplicates Z: 23 21.361 2.018 0.685 0.612 1.000 0.818 CB 1.204 23 residues pruned to eliminate duplicates Z: 37 28.560 2.062 0.696 0.547 0.972 0.750 CB 1.337 37 residues pruned to eliminate duplicates Z: 27 18.361 1.990 0.483 0.477 0.962 0.654 CB 1.298 27 residues pruned to eliminate duplicates Z: 42 27.199 2.023 0.735 0.483 0.927 0.756 CB 1.329 50 residues pruned to eliminate duplicates Z: 28 20.075 2.077 0.538 0.423 0.926 0.481 CB 1.416 28 residues pruned to eliminate duplicates Z: 13 10.076 2.031 0.324 0.317 0.917 0.250 CB 1.444 13 residues pruned to eliminate duplicates Z: 24 17.434 2.064 0.513 0.470 0.870 0.565 CA 1.380 24 residues pruned to eliminate duplicates Z: 21 13.462 2.009 0.541 0.316 0.800 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 15 19.583 2.129 0.703 0.476 0.929 0.714 CB 1.593 15 residues pruned to eliminate duplicates Z: 27 24.547 2.082 0.891 0.479 0.808 0.500 CB 1.547 27 residues pruned to eliminate duplicates Z: 16 17.307 2.078 0.715 0.450 0.933 0.733 CB 1.414 16 residues pruned to eliminate duplicates Z: 11 17.425 2.137 0.720 0.536 0.900 0.800 CB 1.608 11 residues pruned to eliminate duplicates Z: 30 18.345 1.966 0.529 0.464 0.897 0.690 CB 1.312 30 residues pruned to eliminate duplicates Z: 26 19.450 2.051 0.673 0.443 0.920 0.560 CB 1.307 26 residues pruned to eliminate duplicates Z: 24 20.702 2.113 0.844 0.519 0.870 0.652 CB 1.251 24 residues pruned to eliminate duplicates Z: 50 31.409 2.086 0.695 0.498 0.918 0.714 CB 1.385 50 residues pruned to eliminate duplicates Z: 22 21.319 2.185 0.629 0.465 0.905 0.571 CB 1.497 22 residues pruned to eliminate duplicates Z: 19 22.560 2.101 0.828 0.549 0.889 0.556 CB 1.485 19 residues pruned to eliminate duplicates Z: 21 21.311 2.143 0.805 0.539 0.850 0.650 CB 1.396 21 residues pruned to eliminate duplicates Z: 24 27.490 2.066 0.853 0.575 0.913 0.696 CB 1.525 24 residues pruned to eliminate duplicates Z: 17 12.966 1.945 0.814 0.463 0.812 0.438 CB 1.174 17 residues pruned to eliminate duplicates Z: 26 19.324 2.017 0.660 0.564 0.880 0.600 CB 1.233 26 residues pruned to eliminate duplicates Z: 26 23.278 2.106 0.734 0.506 0.880 0.760 CB 1.439 26 residues pruned to eliminate duplicates Z: 10 7.135 1.978 0.468 0.435 0.667 0.556 CA 1.314 10 residues pruned to eliminate duplicates Z: 25 19.358 2.052 0.741 0.512 0.833 0.583 CB 1.312 25 residues pruned to eliminate duplicates Z: 27 22.858 2.066 0.676 0.605 0.885 0.654 CB 1.324 27 residues pruned to eliminate duplicates Z: 25 19.699 2.021 0.648 0.537 0.917 0.667 CB 1.271 25 residues pruned to eliminate duplicates Z: 28 22.097 2.048 0.797 0.516 0.852 0.704 CB 1.336 28 residues pruned to eliminate duplicates Z: 27 23.318 2.035 0.715 0.510 0.885 0.692 CB 1.466 27 residues pruned to eliminate duplicates Z: 34 19.957 1.947 0.637 0.415 0.879 0.667 CB 1.356 34 residues pruned to eliminate duplicates Z: 15 6.075 1.740 0.505 0.286 0.786 0.500 CB 1.004 24 residues pruned to eliminate duplicates Z: 27 17.454 1.959 0.768 0.425 0.846 0.423 CB 1.264 27 residues pruned to eliminate duplicates Z: 22 28.847 2.231 1.124 0.555 0.857 0.571 CB 1.470 25 residues pruned to eliminate duplicates Z: 6 7.755 1.712 0.867 0.481 1.000 1.000 CA 1.106 Z: 6 3.167 1.398 0.677 0.336 0.800 0.200 CB 0.904 6 residues pruned to eliminate duplicates Z: 26 22.154 2.100 0.843 0.420 0.800 0.520 CB 1.556 26 residues pruned to eliminate duplicates Z: 27 27.572 2.132 0.844 0.521 0.846 0.538 CB 1.592 27 residues pruned to eliminate duplicates Z: 27 25.047 2.142 0.973 0.408 0.846 0.423 CB 1.513 27 residues pruned to eliminate duplicates Z: 16 16.607 2.090 0.725 0.418 0.867 0.600 CB 1.494 16 residues pruned to eliminate duplicates Z: 15 17.284 2.135 0.852 0.432 0.857 0.500 CB 1.463 15 residues pruned to eliminate duplicates Z: 16 15.416 2.152 0.818 0.390 0.800 0.467 CB 1.429 16 residues pruned to eliminate duplicates Z: 26 12.493 2.038 0.485 0.273 0.800 0.480 CB 1.334 26 residues pruned to eliminate duplicates Z: 12 14.366 2.004 0.710 0.402 0.909 0.455 CA 1.542 12 residues pruned to eliminate duplicates Z: 13 14.364 2.076 1.041 0.431 0.750 0.500 CB 1.402 13 residues pruned to eliminate duplicates Z: 27 25.628 2.173 1.042 0.543 0.846 0.654 CB 1.283 33 residues pruned to eliminate duplicates Z: 15 26.512 2.215 1.280 0.598 0.857 0.643 CB 1.491 15 residues pruned to eliminate duplicates Z: 15 14.312 2.103 1.212 0.464 0.714 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 21 17.370 1.958 1.004 0.429 0.850 0.450 CB 1.254 21 residues pruned to eliminate duplicates Z: 23 24.402 2.157 1.081 0.502 0.818 0.500 CB 1.414 23 residues pruned to eliminate duplicates Z: 24 28.582 2.167 1.088 0.541 0.913 0.696 CB 1.387 23 residues pruned to eliminate duplicates Z: 6 2.572 1.391 0.871 0.553 0.800 0.200 CA 0.524 6 residues pruned to eliminate duplicates Z: 57 35.271 2.154 0.842 0.483 0.875 0.571 CB 1.382 57 residues pruned to eliminate duplicates Z: 28 17.554 2.122 0.829 0.406 0.741 0.556 CB 1.297 28 residues pruned to eliminate duplicates Z: 37 27.198 2.175 0.762 0.435 0.917 0.639 CB 1.381 37 residues pruned to eliminate duplicates Z: 21 16.843 2.108 0.842 0.372 0.850 0.500 CB 1.309 21 residues pruned to eliminate duplicates Z: 48 20.161 2.000 0.623 0.403 0.809 0.596 CB 1.241 48 residues pruned to eliminate duplicates Z: 64 32.554 2.150 0.710 0.438 0.841 0.571 CB 1.413 64 residues pruned to eliminate duplicates Z: 41 22.045 2.133 0.581 0.443 0.875 0.575 CB 1.252 41 residues pruned to eliminate duplicates Z: 38 21.411 2.134 0.579 0.442 0.784 0.568 CB 1.415 38 residues pruned to eliminate duplicates Z: 16 8.083 2.215 0.549 0.246 0.733 0.333 CB 1.112 16 residues pruned to eliminate duplicates Z: 37 25.513 2.157 0.691 0.455 0.889 0.583 CB 1.373 37 residues pruned to eliminate duplicates Z: 42 20.597 2.112 0.554 0.460 0.854 0.585 CB 1.196 42 residues pruned to eliminate duplicates Z: 37 21.728 2.186 0.640 0.441 0.861 0.611 CB 1.246 37 residues pruned to eliminate duplicates Z: 29 22.318 2.214 0.628 0.446 0.893 0.571 CB 1.386 29 residues pruned to eliminate duplicates Z: 24 19.515 2.001 0.513 0.611 1.000 0.609 CB 1.210 24 residues pruned to eliminate duplicates Z: 10 16.076 2.069 0.981 0.681 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 19 23.871 2.100 0.726 0.573 0.944 0.611 CB 1.531 19 residues pruned to eliminate duplicates Z: 10 15.648 2.176 0.976 0.675 0.778 0.667 CB 1.327 10 residues pruned to eliminate duplicates Z: 19 22.930 2.160 0.741 0.590 0.944 0.722 CB 1.396 19 residues pruned to eliminate duplicates Z: 19 25.495 2.158 0.692 0.611 1.000 0.611 CB 1.482 19 residues pruned to eliminate duplicates Z: 17 25.021 2.284 0.730 0.618 0.938 0.750 CB 1.510 17 residues pruned to eliminate duplicates Z: 20 21.714 2.122 0.764 0.553 0.895 0.632 CB 1.413 20 residues pruned to eliminate duplicates Z: 21 27.135 2.109 0.837 0.584 1.000 0.650 CB 1.445 21 residues pruned to eliminate duplicates Z: 19 27.701 2.178 0.924 0.585 1.000 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 11 12.601 2.033 0.412 0.465 1.000 0.500 CA 1.438 11 residues pruned to eliminate duplicates Z: 22 20.365 2.128 0.519 0.596 0.905 0.571 CB 1.387 22 residues pruned to eliminate duplicates Z: 19 22.580 2.150 0.679 0.616 0.944 0.556 CB 1.399 19 residues pruned to eliminate duplicates Z: 15 18.835 1.924 0.637 0.527 1.000 0.571 CB 1.557 15 residues pruned to eliminate duplicates Z: 23 16.052 1.916 0.683 0.496 0.909 0.727 CB 1.172 23 residues pruned to eliminate duplicates Z: 29 18.470 1.909 0.743 0.476 0.893 0.679 CB 1.204 29 residues pruned to eliminate duplicates Z: 6 5.635 1.673 0.698 0.324 1.000 0.400 N 1.076 6 residues pruned to eliminate duplicates Z: 41 27.618 2.036 0.777 0.506 0.950 0.625 CB 1.263 41 residues pruned to eliminate duplicates Z: 52 19.513 1.947 0.694 0.338 0.784 0.529 CB 1.261 52 residues pruned to eliminate duplicates Z: 24 15.927 1.884 0.756 0.461 0.913 0.696 CB 1.143 24 residues pruned to eliminate duplicates Z: 22 14.442 1.948 0.616 0.518 0.857 0.762 CB 1.148 22 residues pruned to eliminate duplicates Z: 41 27.716 2.050 0.724 0.547 0.900 0.650 CB 1.316 41 residues pruned to eliminate duplicates Z: 42 24.365 2.009 0.673 0.508 0.927 0.585 CB 1.212 42 residues pruned to eliminate duplicates Z: 23 14.368 1.921 0.604 0.497 0.909 0.682 CB 1.097 23 residues pruned to eliminate duplicates Z: 11 18.328 2.176 0.512 0.580 1.000 0.600 CB 1.631 11 residues pruned to eliminate duplicates Z: 51 32.669 2.092 0.802 0.512 0.820 0.620 CB 1.477 42 residues pruned to eliminate duplicates Z: 7 2.171 1.467 0.112 0.329 0.833 0.333 CA 0.786 Z: 6 5.970 1.451 0.595 0.475 1.000 0.800 CB 1.183 Z: 9 7.395 1.425 0.534 0.493 1.000 0.750 CB 1.205 Z: 7 4.899 1.482 0.342 0.470 1.000 0.500 CA 1.037 7 residues pruned to eliminate duplicates Z: 22 28.895 2.245 0.792 0.552 0.952 0.619 CB 1.564 22 residues pruned to eliminate duplicates Z: 26 20.869 2.140 0.618 0.463 0.880 0.680 CB 1.422 26 residues pruned to eliminate duplicates Z: 26 20.309 2.100 0.572 0.509 0.840 0.600 CB 1.452 26 residues pruned to eliminate duplicates Z: 34 24.571 2.172 0.610 0.479 0.848 0.515 CB 1.473 34 residues pruned to eliminate duplicates Z: 30 21.314 1.978 0.810 0.417 0.793 0.517 CB 1.521 30 residues pruned to eliminate duplicates Z: 32 21.397 2.126 0.522 0.481 0.806 0.516 CB 1.502 32 residues pruned to eliminate duplicates Z: 9 15.595 2.200 0.650 0.556 1.000 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 19 16.959 2.133 0.576 0.450 0.944 0.556 CB 1.326 19 residues pruned to eliminate duplicates Z: 16 29.316 2.319 0.949 0.514 0.933 0.533 CB 1.768 16 residues pruned to eliminate duplicates Z: 18 22.702 2.248 1.058 0.453 0.824 0.529 CB 1.516 18 residues pruned to eliminate duplicates Z: 28 30.336 2.226 0.955 0.503 0.852 0.519 CB 1.570 28 residues pruned to eliminate duplicates Z: 18 23.260 2.187 0.938 0.512 0.824 0.471 CB 1.597 18 residues pruned to eliminate duplicates Z: 17 25.409 2.267 0.936 0.452 0.875 0.438 CB 1.738 17 residues pruned to eliminate duplicates Z: 23 23.815 2.171 0.788 0.515 0.864 0.591 CB 1.492 23 residues pruned to eliminate duplicates Z: 12 20.778 2.226 1.213 0.496 0.727 0.636 CA 1.757 6 1.435 1.517 0.754 0.234 0.600 0.400 CB 0.548 ? Z: 6 5.774 1.577 0.719 0.449 1.000 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 13 23.155 2.136 1.084 0.585 0.917 0.750 CB 1.511 13 residues pruned to eliminate duplicates Z: 11 21.730 2.269 1.115 0.646 0.900 0.700 CA 1.388 11 residues pruned to eliminate duplicates Z: 13 20.579 2.128 1.045 0.633 0.833 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 13 21.080 2.091 1.275 0.526 0.833 0.583 CB 1.496 13 residues pruned to eliminate duplicates Z: 11 12.780 2.166 0.963 0.572 0.800 0.600 CB 1.109 11 residues pruned to eliminate duplicates Z: 8 4.794 1.655 0.836 0.533 1.000 0.429 CB 0.577 235 residues left after pruning, divided into chains as follows: A: 6 B: 123 C: 7 D: 81 E: 18 CC for partial structure against native data = 41.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.437, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.04 - 3.19 - 2.78 - 2.52 - 2.33 - 2.19 - 2.08 - 1.99 - 1.91 - 1.84 0.746 0.730 0.715 0.742 0.727 0.657 0.634 0.610 0.556 0.530 0.898 0.883 0.887 0.914 0.896 0.817 0.767 0.739 0.665 0.617 N 2487 2499 2458 2498 2592 2512 2452 2444 2586 2223 Estimated mean FOM = 0.666 Pseudo-free CC = 69.89 % Best trace (cycle 4 with CC 41.49%) was saved as ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 9.4 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 525.0 - Tripeptide search 3488.4 - Chain tracing 0.0 - NCS analysis 8.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:34:51 Total time: 4033.63 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 67.51 Used memory is bytes: 3310888